tert-butyl 4-[3-[3-(3,4-dimethoxyphenyl)propyl]anilino]-4-oxobutanoate;(2,2-dimethyl-3,4-dioxobutyl) prop-2-enoate;1,2-dimethylpiperidine;formic acid

C42H62N2O11 — CID 156719073

IUPACtert-butyl 4-[3-[3-(3,4-dimethoxyphenyl)propyl]anilino]-4-oxobutanoate;(2,2-dimethyl-3,4-dioxobutyl) prop-2-enoate;1,2-dimethylpiperidine;formic acid
SMILESC=CC(=O)OCC(C)(C)C(=O)C=O.CC1CCCCN1C.COc1ccc(CCCc2cccc(NC(=O)CCC(=O)OC(C)(C)C)c2)cc1OC.O=CO
InChIInChI=1S/C25H33NO5.C9H12O4.C7H15N.CH2O2/c1-25(2,3)31-24(28)15-14-23(27)26-20-11-7-10-18(16-20)8-6-9-19-12-13-21(29-4)22(17-19)30-5;1-4-8(12)13-6-9(2,3)7(11)5-10;1-7-5-3-4-6-8(7)2;2-1-3/h7,10-13,16-17H,6,8-9,14-15H2,1-5H3,(H,26,27);4-5H,1,6H2,2-3H3;7H,3-6H2,1-2H3;1H,(H,2,3)
InChIKeyUANXSIMUGNIVEY-UHFFFAOYSA-N
MW770.96 g/mol
LogP6.64
Rot. Bonds15

About tert-butyl 4-[3-[3-(3,4-dimethoxyphenyl)propyl]anilino]-4-oxobutanoate;(2,2-dimethyl-3,4-dioxobutyl) prop-2-enoate;1,2-dimethylpiperidine;formic acid

tert-butyl 4-[3-[3-(3,4-dimethoxyphenyl)propyl]anilino]-4-oxobutanoate;(2,2-dimethyl-3,4-dioxobutyl) prop-2-enoate;1,2-dimethylpiperidine;formic acid (PubChem CID 156719073) has the molecular formula C42H62N2O11 and a molecular weight of 770.96 g/mol. Its IUPAC name is tert-butyl 4-[3-[3-(3,4-dimethoxyphenyl)propyl]anilino]-4-oxobutanoate;(2,2-dimethyl-3,4-dioxobutyl) prop-2-enoate;1,2-dimethylpiperidine;formic acid.

Molecular Properties

Compound Nametert-butyl 4-[3-[3-(3,4-dimethoxyphenyl)propyl]anilino]-4-oxobutanoate;(2,2-dimethyl-3,4-dioxobutyl) prop-2-enoate;1,2-dimethylpiperidine;formic acid
PubChem CID156719073
Molecular FormulaC42H62N2O11
Molecular Weight770.96 g/mol
Exact Mass770.44
IUPAC Nametert-butyl 4-[3-[3-(3,4-dimethoxyphenyl)propyl]anilino]-4-oxobutanoate;(2,2-dimethyl-3,4-dioxobutyl) prop-2-enoate;1,2-dimethylpiperidine;formic acid
SMILESC=CC(=O)OCC(C)(C)C(=O)C=O.CC1CCCCN1C.COc1ccc(CCCc2cccc(NC(=O)CCC(=O)OC(C)(C)C)c2)cc1OC.O=CO
InChIInChI=1S/C25H33NO5.C9H12O4.C7H15N.CH2O2/c1-25(2,3)31-24(28)15-14-23(27)26-20-11-7-10-18(16-20)8-6-9-19-12-13-21(29-4)22(17-19)30-5;1-4-8(12)13-6-9(2,3)7(11)5-10;1-7-5-3-4-6-8(7)2;2-1-3/h7,10-13,16-17H,6,8-9,14-15H2,1-5H3,(H,26,27);4-5H,1,6H2,2-3H3;7H,3-6H2,1-2H3;1H,(H,2,3)
InChIKeyUANXSIMUGNIVEY-UHFFFAOYSA-N
XLogP6.64
TPSA174.84 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500770.96
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid;1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylic acid
CID 156719035
tert-butyl 4-[[5-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridinyl]amino]-4-oxobutanoate
CID 156719210
[(1R)-3-(3-methoxy-4-methylphenyl)-1-[3-[(4-oxo-4-prop-2-enoxybutanoyl)amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate
CID 158989290
[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]phenyl]propyl] 1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate
CID 175285510
[(1R)-1-[3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]phenyl]-3-piperidin-1-ylpropyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate
CID 159012784
[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]phenyl]propyl] 1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate
CID 146315628
[(1R)-3-(3,4-dimethoxyphenyl)-1-phenylpropyl] (2S)-1-(2,2-dimethyl-3-prop-2-enoyloxypropanoyl)piperidine-2-carboxylate
CID 162671100
4-[[6-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(2-hydroxy-3,3-dimethyl-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]-2-pyridinyl]amino]-4-oxobutanoic acid
CID 167287672
[(1R)-1-[3-(butanoylamino)phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperazine-2-carboxylate
CID 146352418
(3S)-4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)diazinane-1-carbonyl]oxypropyl]anilino]-3-hydroxy-4-oxobutanoic acid
CID 146352470
3-(3,4-dimethoxyphenyl)-N-[3-[(2-oxopiperidin-1-yl)methyl]phenyl]propanamide
CID 49360462
N-(3-cyanophenyl)-4-(3,4-dimethoxyphenyl)butanamide
CID 110428452

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[3-(3,4-dimethoxyphenyl)propyl]anilino]-4-oxobutanoate;(2,2-dimethyl-3,4-dioxobutyl) prop-2-enoate;1,2-dimethylpiperidine;formic acid?
The IUPAC name of tert-butyl 4-[3-[3-(3,4-dimethoxyphenyl)propyl]anilino]-4-oxobutanoate;(2,2-dimethyl-3,4-dioxobutyl) prop-2-enoate;1,2-dimethylpiperidine;formic acid (CID 156719073) is tert-butyl 4-[3-[3-(3,4-dimethoxyphenyl)propyl]anilino]-4-oxobutanoate;(2,2-dimethyl-3,4-dioxobutyl) prop-2-enoate;1,2-dimethylpiperidine;formic acid.
What is the SMILES notation for tert-butyl 4-[3-[3-(3,4-dimethoxyphenyl)propyl]anilino]-4-oxobutanoate;(2,2-dimethyl-3,4-dioxobutyl) prop-2-enoate;1,2-dimethylpiperidine;formic acid?
The canonical SMILES for tert-butyl 4-[3-[3-(3,4-dimethoxyphenyl)propyl]anilino]-4-oxobutanoate;(2,2-dimethyl-3,4-dioxobutyl) prop-2-enoate;1,2-dimethylpiperidine;formic acid is C=CC(=O)OCC(C)(C)C(=O)C=O.CC1CCCCN1C.COc1ccc(CCCc2cccc(NC(=O)CCC(=O)OC(C)(C)C)c2)cc1OC.O=CO.
What is the InChIKey of tert-butyl 4-[3-[3-(3,4-dimethoxyphenyl)propyl]anilino]-4-oxobutanoate;(2,2-dimethyl-3,4-dioxobutyl) prop-2-enoate;1,2-dimethylpiperidine;formic acid?
The InChIKey is UANXSIMUGNIVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO5.C9H12O4.C7H15N.CH2O2/c1-25(2,3)31-24(28)15-14-23(27)26-20-11-7-10-18(16-20)8-6-9-19-12-13-21(29-4)22(17-19)30-5;1-4-8(12)13-6-9(2,3)7(11)5-10;1-7-5-3-4-6-8(7)2;2-1-3/h7,10-13,16-17H,6,8-9,14-15H2,1-5H3,(H,26,27);4-5H,1,6H2,2-3H3;7H,3-6H2,1-2H3;1H,(H,2,3).
What are the key properties of tert-butyl 4-[3-[3-(3,4-dimethoxyphenyl)propyl]anilino]-4-oxobutanoate;(2,2-dimethyl-3,4-dioxobutyl) prop-2-enoate;1,2-dimethylpiperidine;formic acid?
tert-butyl 4-[3-[3-(3,4-dimethoxyphenyl)propyl]anilino]-4-oxobutanoate;(2,2-dimethyl-3,4-dioxobutyl) prop-2-enoate;1,2-dimethylpiperidine;formic acid has a molecular weight of 770.96 g/mol, XLogP of 6.64, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[3-(3,4-dimethoxyphenyl)propyl]anilino]-4-oxobutanoate;(2,2-dimethyl-3,4-dioxobutyl) prop-2-enoate;1,2-dimethylpiperidine;formic acid is sourced from PubChem (CID 156719073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).