(E)-but-2-enedioic acid;3-(2-methoxy-5-methylphenyl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine

C27H37NO5 — CID 45357480

IUPAC(E)-but-2-enedioic acid;3-(2-methoxy-5-methylphenyl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine
SMILESCOc1ccc(C)cc1C(CCN(C(C)C)C(C)C)c1ccccc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H33NO.C4H4O4/c1-17(2)24(18(3)4)15-14-21(20-10-8-7-9-11-20)22-16-19(5)12-13-23(22)25-6;5-3(6)1-2-4(7)8/h7-13,16-18,21H,14-15H2,1-6H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyGRLOWKNORGTWSK-WLHGVMLRSA-N
MW455.60 g/mol
LogP5.36
Rot. Bonds10

About (E)-but-2-enedioic acid;3-(2-methoxy-5-methylphenyl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine

(E)-but-2-enedioic acid;3-(2-methoxy-5-methylphenyl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine (PubChem CID 45357480) has the molecular formula C27H37NO5 and a molecular weight of 455.60 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;3-(2-methoxy-5-methylphenyl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;3-(2-methoxy-5-methylphenyl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine
PubChem CID45357480
Molecular FormulaC27H37NO5
Molecular Weight455.60 g/mol
Exact Mass455.27
IUPAC Name(E)-but-2-enedioic acid;3-(2-methoxy-5-methylphenyl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine
SMILESCOc1ccc(C)cc1C(CCN(C(C)C)C(C)C)c1ccccc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H33NO.C4H4O4/c1-17(2)24(18(3)4)15-14-21(20-10-8-7-9-11-20)22-16-19(5)12-13-23(22)25-6;5-3(6)1-2-4(7)8/h7-13,16-18,21H,14-15H2,1-6H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyGRLOWKNORGTWSK-WLHGVMLRSA-N
XLogP5.36
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-but-2-enedioic acid;3-(2-methoxy-5-methylphenyl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-(2-methoxy-5-methylphenyl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine;hydrobromide
CID 67440218
[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenyl] N-ethylcarbamate
CID 123154670
[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenyl] butanoate;hydrochloride
CID 69133569
(3R)-4-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenoxy]-2,3-dihydroxy-4-oxobutanoic acid
CID 24805247
but-2-enedioic acid;[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]methanol
CID 71258122
(E)-4-[2-[[3-(2-methoxy-5-methylphenyl)-4-phenylbutyl]-propan-2-ylamino]propoxy]-4-oxobut-2-enoic acid
CID 143259935
(3R)-3-(2,5-dimethylphenyl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine
CID 70989552
3-(2-methoxy-5-methylphenyl)-N,N-di(propan-2-yl)butan-1-amine
CID 143259929
(3R)-2,3-dihydroxybutanedioic acid;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol
CID 91809622
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-methylphenol;2-[(1R)-3-[[(3R)-3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl]-propan-2-ylamino]-1-phenylpropyl]-4-methylphenol
CID 11468528
[4-acetyloxy-3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methyl acetate
CID 54447009

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;3-(2-methoxy-5-methylphenyl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine?
The IUPAC name of (E)-but-2-enedioic acid;3-(2-methoxy-5-methylphenyl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine (CID 45357480) is (E)-but-2-enedioic acid;3-(2-methoxy-5-methylphenyl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;3-(2-methoxy-5-methylphenyl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine?
The canonical SMILES for (E)-but-2-enedioic acid;3-(2-methoxy-5-methylphenyl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine is COc1ccc(C)cc1C(CCN(C(C)C)C(C)C)c1ccccc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;3-(2-methoxy-5-methylphenyl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine?
The InChIKey is GRLOWKNORGTWSK-WLHGVMLRSA-N. The full InChI is InChI=1S/C23H33NO.C4H4O4/c1-17(2)24(18(3)4)15-14-21(20-10-8-7-9-11-20)22-16-19(5)12-13-23(22)25-6;5-3(6)1-2-4(7)8/h7-13,16-18,21H,14-15H2,1-6H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;3-(2-methoxy-5-methylphenyl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine?
(E)-but-2-enedioic acid;3-(2-methoxy-5-methylphenyl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine has a molecular weight of 455.60 g/mol, XLogP of 5.36, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;3-(2-methoxy-5-methylphenyl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine is sourced from PubChem (CID 45357480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).