2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;N,N-di(propan-2-yl)prop-2-enamide;methyl 3-bromo-4-methoxybenzoate;methyl 3-[3-[di(propan-2-yl)amino]-3-oxo-1-phenylpropyl]-4-methoxybenzoate;methyl 3-[(E)-3-[di(propan-2-yl)amino]-3-oxoprop-1-enyl]-4-methoxybenzoate;palladium

C82H113BrN4O14Pd — CID 159729907

IUPAC2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;N,N-di(propan-2-yl)prop-2-enamide;methyl 3-bromo-4-methoxybenzoate;methyl 3-[3-[di(propan-2-yl)amino]-3-oxo-1-phenylpropyl]-4-methoxybenzoate;methyl 3-[(E)-3-[di(propan-2-yl)amino]-3-oxoprop-1-enyl]-4-methoxybenzoate;palladium
SMILESC=CC(=O)N(C(C)C)C(C)C.CC(C)N(CCC(c1ccccc1)c1cc(CO)ccc1O)C(C)C.COC(=O)c1ccc(OC)c(/C=C/C(=O)N(C(C)C)C(C)C)c1.COC(=O)c1ccc(OC)c(Br)c1.COC(=O)c1ccc(OC)c(C(CC(=O)N(C(C)C)C(C)C)c2ccccc2)c1.[Pd]
InChIInChI=1S/C24H31NO4.C22H31NO2.C18H25NO4.C9H9BrO3.C9H17NO.Pd/c1-16(2)25(17(3)4)23(26)15-20(18-10-8-7-9-11-18)21-14-19(24(27)29-6)12-13-22(21)28-5;1-16(2)23(17(3)4)13-12-20(19-8-6-5-7-9-19)21-14-18(15-24)10-11-22(21)25;1-12(2)19(13(3)4)17(20)10-8-14-11-15(18(21)23-6)7-9-16(14)22-5;1-12-8-4-3-6(5-7(8)10)9(11)13-2;1-6-9(11)10(7(2)3)8(4)5;/h7-14,16-17,20H,15H2,1-6H3;5-11,14,16-17,20,24-25H,12-13,15H2,1-4H3;7-13H,1-6H3;3-5H,1-2H3;6-8H,1H2,2-5H3;/b;;10-8+;;;
InChIKeyNBCLFUHXUBLDPD-LUPGGGKESA-N
MW1565.14 g/mol
LogP16.37
Rot. Bonds27

About 2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;N,N-di(propan-2-yl)prop-2-enamide;methyl 3-bromo-4-methoxybenzoate;methyl 3-[3-[di(propan-2-yl)amino]-3-oxo-1-phenylpropyl]-4-methoxybenzoate;methyl 3-[(E)-3-[di(propan-2-yl)amino]-3-oxoprop-1-enyl]-4-methoxybenzoate;palladium

2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;N,N-di(propan-2-yl)prop-2-enamide;methyl 3-bromo-4-methoxybenzoate;methyl 3-[3-[di(propan-2-yl)amino]-3-oxo-1-phenylpropyl]-4-methoxybenzoate;methyl 3-[(E)-3-[di(propan-2-yl)amino]-3-oxoprop-1-enyl]-4-methoxybenzoate;palladium (PubChem CID 159729907) has the molecular formula C82H113BrN4O14Pd and a molecular weight of 1565.14 g/mol. Its IUPAC name is 2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;N,N-di(propan-2-yl)prop-2-enamide;methyl 3-bromo-4-methoxybenzoate;methyl 3-[3-[di(propan-2-yl)amino]-3-oxo-1-phenylpropyl]-4-methoxybenzoate;methyl 3-[(E)-3-[di(propan-2-yl)amino]-3-oxoprop-1-enyl]-4-methoxybenzoate;palladium.

Molecular Properties

Compound Name2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;N,N-di(propan-2-yl)prop-2-enamide;methyl 3-bromo-4-methoxybenzoate;methyl 3-[3-[di(propan-2-yl)amino]-3-oxo-1-phenylpropyl]-4-methoxybenzoate;methyl 3-[(E)-3-[di(propan-2-yl)amino]-3-oxoprop-1-enyl]-4-methoxybenzoate;palladium
PubChem CID159729907
Molecular FormulaC82H113BrN4O14Pd
Molecular Weight1565.14 g/mol
Exact Mass1562.65
IUPAC Name2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;N,N-di(propan-2-yl)prop-2-enamide;methyl 3-bromo-4-methoxybenzoate;methyl 3-[3-[di(propan-2-yl)amino]-3-oxo-1-phenylpropyl]-4-methoxybenzoate;methyl 3-[(E)-3-[di(propan-2-yl)amino]-3-oxoprop-1-enyl]-4-methoxybenzoate;palladium
SMILESC=CC(=O)N(C(C)C)C(C)C.CC(C)N(CCC(c1ccccc1)c1cc(CO)ccc1O)C(C)C.COC(=O)c1ccc(OC)c(/C=C/C(=O)N(C(C)C)C(C)C)c1.COC(=O)c1ccc(OC)c(Br)c1.COC(=O)c1ccc(OC)c(C(CC(=O)N(C(C)C)C(C)C)c2ccccc2)c1.[Pd]
InChIInChI=1S/C24H31NO4.C22H31NO2.C18H25NO4.C9H9BrO3.C9H17NO.Pd/c1-16(2)25(17(3)4)23(26)15-20(18-10-8-7-9-11-18)21-14-19(24(27)29-6)12-13-22(21)28-5;1-16(2)23(17(3)4)13-12-20(19-8-6-5-7-9-19)21-14-18(15-24)10-11-22(21)25;1-12(2)19(13(3)4)17(20)10-8-14-11-15(18(21)23-6)7-9-16(14)22-5;1-12-8-4-3-6(5-7(8)10)9(11)13-2;1-6-9(11)10(7(2)3)8(4)5;/h7-14,16-17,20H,15H2,1-6H3;5-11,14,16-17,20,24-25H,12-13,15H2,1-4H3;7-13H,1-6H3;3-5H,1-2H3;6-8H,1H2,2-5H3;/b;;10-8+;;;
InChIKeyNBCLFUHXUBLDPD-LUPGGGKESA-N
XLogP16.37
TPSA211.22 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds27
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001565.14
LogP ≤ 516.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;N,N-di(propan-2-yl)prop-2-enamide;methyl 3-bromo-4-methoxybenzoate;methyl 3-[3-[di(propan-2-yl)amino]-3-oxo-1-phenylpropyl]-4-methoxybenzoate;methyl 3-[(E)-3-[di(propan-2-yl)amino]-3-oxoprop-1-enyl]-4-methoxybenzoate;palladium with MolForge

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Related Compounds

lithium;alumane;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;hydride;methyl 3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxybenzoate
CID 159737398
sodium;(E)-but-2-enedioic acid;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;bis([3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]methanol);hydroxide
CID 161118759
2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;(E)-3-formyloxyprop-2-enoic acid
CID 157342055
[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-prop-2-enoxyphenyl]methanol
CID 130303258
1-phenylethyl 3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxybenzoate
CID 78147201
carbon dioxide;[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate;prop-2-enoic acid
CID 157314540
but-2-enedioic acid;[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]methanol
CID 71258122
methyl 4-hydroxy-3-[(1R)-3-hydroxy-1-phenylpropyl]benzoate
CID 121230691
but-2-enedioic acid;[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate
CID 67240666
(E)-but-2-enedioic acid;3-(2-methoxy-5-methylphenyl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine
CID 45357480
2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-ethylphenol
CID 22677023
[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]methanol
CID 15434420

Frequently Asked Questions

What is the IUPAC name of 2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;N,N-di(propan-2-yl)prop-2-enamide;methyl 3-bromo-4-methoxybenzoate;methyl 3-[3-[di(propan-2-yl)amino]-3-oxo-1-phenylpropyl]-4-methoxybenzoate;methyl 3-[(E)-3-[di(propan-2-yl)amino]-3-oxoprop-1-enyl]-4-methoxybenzoate;palladium?
The IUPAC name of 2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;N,N-di(propan-2-yl)prop-2-enamide;methyl 3-bromo-4-methoxybenzoate;methyl 3-[3-[di(propan-2-yl)amino]-3-oxo-1-phenylpropyl]-4-methoxybenzoate;methyl 3-[(E)-3-[di(propan-2-yl)amino]-3-oxoprop-1-enyl]-4-methoxybenzoate;palladium (CID 159729907) is 2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;N,N-di(propan-2-yl)prop-2-enamide;methyl 3-bromo-4-methoxybenzoate;methyl 3-[3-[di(propan-2-yl)amino]-3-oxo-1-phenylpropyl]-4-methoxybenzoate;methyl 3-[(E)-3-[di(propan-2-yl)amino]-3-oxoprop-1-enyl]-4-methoxybenzoate;palladium.
What is the SMILES notation for 2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;N,N-di(propan-2-yl)prop-2-enamide;methyl 3-bromo-4-methoxybenzoate;methyl 3-[3-[di(propan-2-yl)amino]-3-oxo-1-phenylpropyl]-4-methoxybenzoate;methyl 3-[(E)-3-[di(propan-2-yl)amino]-3-oxoprop-1-enyl]-4-methoxybenzoate;palladium?
The canonical SMILES for 2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;N,N-di(propan-2-yl)prop-2-enamide;methyl 3-bromo-4-methoxybenzoate;methyl 3-[3-[di(propan-2-yl)amino]-3-oxo-1-phenylpropyl]-4-methoxybenzoate;methyl 3-[(E)-3-[di(propan-2-yl)amino]-3-oxoprop-1-enyl]-4-methoxybenzoate;palladium is C=CC(=O)N(C(C)C)C(C)C.CC(C)N(CCC(c1ccccc1)c1cc(CO)ccc1O)C(C)C.COC(=O)c1ccc(OC)c(/C=C/C(=O)N(C(C)C)C(C)C)c1.COC(=O)c1ccc(OC)c(Br)c1.COC(=O)c1ccc(OC)c(C(CC(=O)N(C(C)C)C(C)C)c2ccccc2)c1.[Pd].
What is the InChIKey of 2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;N,N-di(propan-2-yl)prop-2-enamide;methyl 3-bromo-4-methoxybenzoate;methyl 3-[3-[di(propan-2-yl)amino]-3-oxo-1-phenylpropyl]-4-methoxybenzoate;methyl 3-[(E)-3-[di(propan-2-yl)amino]-3-oxoprop-1-enyl]-4-methoxybenzoate;palladium?
The InChIKey is NBCLFUHXUBLDPD-LUPGGGKESA-N. The full InChI is InChI=1S/C24H31NO4.C22H31NO2.C18H25NO4.C9H9BrO3.C9H17NO.Pd/c1-16(2)25(17(3)4)23(26)15-20(18-10-8-7-9-11-18)21-14-19(24(27)29-6)12-13-22(21)28-5;1-16(2)23(17(3)4)13-12-20(19-8-6-5-7-9-19)21-14-18(15-24)10-11-22(21)25;1-12(2)19(13(3)4)17(20)10-8-14-11-15(18(21)23-6)7-9-16(14)22-5;1-12-8-4-3-6(5-7(8)10)9(11)13-2;1-6-9(11)10(7(2)3)8(4)5;/h7-14,16-17,20H,15H2,1-6H3;5-11,14,16-17,20,24-25H,12-13,15H2,1-4H3;7-13H,1-6H3;3-5H,1-2H3;6-8H,1H2,2-5H3;/b;;10-8+;;;.
What are the key properties of 2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;N,N-di(propan-2-yl)prop-2-enamide;methyl 3-bromo-4-methoxybenzoate;methyl 3-[3-[di(propan-2-yl)amino]-3-oxo-1-phenylpropyl]-4-methoxybenzoate;methyl 3-[(E)-3-[di(propan-2-yl)amino]-3-oxoprop-1-enyl]-4-methoxybenzoate;palladium?
2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;N,N-di(propan-2-yl)prop-2-enamide;methyl 3-bromo-4-methoxybenzoate;methyl 3-[3-[di(propan-2-yl)amino]-3-oxo-1-phenylpropyl]-4-methoxybenzoate;methyl 3-[(E)-3-[di(propan-2-yl)amino]-3-oxoprop-1-enyl]-4-methoxybenzoate;palladium has a molecular weight of 1565.14 g/mol, XLogP of 16.37, 27 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;N,N-di(propan-2-yl)prop-2-enamide;methyl 3-bromo-4-methoxybenzoate;methyl 3-[3-[di(propan-2-yl)amino]-3-oxo-1-phenylpropyl]-4-methoxybenzoate;methyl 3-[(E)-3-[di(propan-2-yl)amino]-3-oxoprop-1-enyl]-4-methoxybenzoate;palladium is sourced from PubChem (CID 159729907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).