1-(3,4-dihydroxyphenyl)-N-[4-methyl-3-[4-(piperidine-1-carbonyl)phenyl]phenyl]cyclopropane-1-carboxamide

C29H30N2O4 — CID 71174377

IUPAC1-(3,4-dihydroxyphenyl)-N-[4-methyl-3-[4-(piperidine-1-carbonyl)phenyl]phenyl]cyclopropane-1-carboxamide
SMILESCc1ccc(NC(=O)C2(c3ccc(O)c(O)c3)CC2)cc1-c1ccc(C(=O)N2CCCCC2)cc1
InChIInChI=1S/C29H30N2O4/c1-19-5-11-23(30-28(35)29(13-14-29)22-10-12-25(32)26(33)17-22)18-24(19)20-6-8-21(9-7-20)27(34)31-15-3-2-4-16-31/h5-12,17-18,32-33H,2-4,13-16H2,1H3,(H,30,35)
InChIKeyZTJDAZHNBZPYPD-UHFFFAOYSA-N
MW470.57 g/mol
LogP5.37
Rot. Bonds5

About 1-(3,4-dihydroxyphenyl)-N-[4-methyl-3-[4-(piperidine-1-carbonyl)phenyl]phenyl]cyclopropane-1-carboxamide

1-(3,4-dihydroxyphenyl)-N-[4-methyl-3-[4-(piperidine-1-carbonyl)phenyl]phenyl]cyclopropane-1-carboxamide (PubChem CID 71174377) has the molecular formula C29H30N2O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-N-[4-methyl-3-[4-(piperidine-1-carbonyl)phenyl]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-N-[4-methyl-3-[4-(piperidine-1-carbonyl)phenyl]phenyl]cyclopropane-1-carboxamide
PubChem CID71174377
Molecular FormulaC29H30N2O4
Molecular Weight470.57 g/mol
Exact Mass470.22
IUPAC Name1-(3,4-dihydroxyphenyl)-N-[4-methyl-3-[4-(piperidine-1-carbonyl)phenyl]phenyl]cyclopropane-1-carboxamide
SMILESCc1ccc(NC(=O)C2(c3ccc(O)c(O)c3)CC2)cc1-c1ccc(C(=O)N2CCCCC2)cc1
InChIInChI=1S/C29H30N2O4/c1-19-5-11-23(30-28(35)29(13-14-29)22-10-12-25(32)26(33)17-22)18-24(19)20-6-8-21(9-7-20)27(34)31-15-3-2-4-16-31/h5-12,17-18,32-33H,2-4,13-16H2,1H3,(H,30,35)
InChIKeyZTJDAZHNBZPYPD-UHFFFAOYSA-N
XLogP5.37
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydroxyphenyl)-N-[3-[4-(hydroxymethyl)phenyl]-4-methylphenyl]cyclopropane-1-carboxamide
CID 71174082
1-(3,4-dihydroxyphenyl)-N-[4-methyl-3-(4-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide
CID 71174077
3-[5-[[1-(3,4-dihydroxyphenyl)cyclopropanecarbonyl]amino]-2-methylphenyl]-4-methoxybenzoic acid
CID 71174148
1-(1,3-benzodioxol-5-yl)-N-[3-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 162112411
4-[5-[[1-(3,4-dimethylphenyl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N,N-dimethylbenzamide
CID 143517066
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid
CID 59206051
4-[5-[[1-(3,4-dihydroxyphenyl)cyclopropanecarbonyl]amino]-2-ethylphenyl]-N,N-diethylbenzamide
CID 71174352
1-[4-[5-[1-[1-(3,4-dihydroxyphenyl)cyclopropyl]ethenylamino]-2-methylphenyl]phenyl]pyrrolidin-2-one
CID 89341199
N-[4-tert-butyl-3-[4-(hydroxymethyl)phenyl]phenyl]-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide
CID 71174364
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-(pyrrolidine-1-carbonyl)phenyl]-N,N-dimethylbenzamide
CID 59206168
1-(1,3-benzodioxol-5-yl)-N-[3-(4-hydroxyphenyl)-4-methylphenyl]cyclopropane-1-carboxamide
CID 59206865
1-(1,3-benzodioxol-5-yl)-N-[4-ethyl-3-[4-(morpholine-4-carbonyl)phenyl]phenyl]cyclopropane-1-carboxamide
CID 59206999

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-N-[4-methyl-3-[4-(piperidine-1-carbonyl)phenyl]phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-N-[4-methyl-3-[4-(piperidine-1-carbonyl)phenyl]phenyl]cyclopropane-1-carboxamide (CID 71174377) is 1-(3,4-dihydroxyphenyl)-N-[4-methyl-3-[4-(piperidine-1-carbonyl)phenyl]phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-N-[4-methyl-3-[4-(piperidine-1-carbonyl)phenyl]phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-N-[4-methyl-3-[4-(piperidine-1-carbonyl)phenyl]phenyl]cyclopropane-1-carboxamide is Cc1ccc(NC(=O)C2(c3ccc(O)c(O)c3)CC2)cc1-c1ccc(C(=O)N2CCCCC2)cc1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-N-[4-methyl-3-[4-(piperidine-1-carbonyl)phenyl]phenyl]cyclopropane-1-carboxamide?
The InChIKey is ZTJDAZHNBZPYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O4/c1-19-5-11-23(30-28(35)29(13-14-29)22-10-12-25(32)26(33)17-22)18-24(19)20-6-8-21(9-7-20)27(34)31-15-3-2-4-16-31/h5-12,17-18,32-33H,2-4,13-16H2,1H3,(H,30,35).
What are the key properties of 1-(3,4-dihydroxyphenyl)-N-[4-methyl-3-[4-(piperidine-1-carbonyl)phenyl]phenyl]cyclopropane-1-carboxamide?
1-(3,4-dihydroxyphenyl)-N-[4-methyl-3-[4-(piperidine-1-carbonyl)phenyl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 470.57 g/mol, XLogP of 5.37, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-N-[4-methyl-3-[4-(piperidine-1-carbonyl)phenyl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 71174377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).