4-[5-[[1-(3,4-dihydroxyphenyl)cyclopropanecarbonyl]amino]-2-ethylphenyl]-N,N-diethylbenzamide

C29H32N2O4 — CID 71174352

IUPAC4-[5-[[1-(3,4-dihydroxyphenyl)cyclopropanecarbonyl]amino]-2-ethylphenyl]-N,N-diethylbenzamide
SMILESCCc1ccc(NC(=O)C2(c3ccc(O)c(O)c3)CC2)cc1-c1ccc(C(=O)N(CC)CC)cc1
InChIInChI=1S/C29H32N2O4/c1-4-19-11-13-23(30-28(35)29(15-16-29)22-12-14-25(32)26(33)17-22)18-24(19)20-7-9-21(10-8-20)27(34)31(5-2)6-3/h7-14,17-18,32-33H,4-6,15-16H2,1-3H3,(H,30,35)
InChIKeyZVXPUNCMKHROJG-UHFFFAOYSA-N
MW472.59 g/mol
LogP5.48
Rot. Bonds8

About 4-[5-[[1-(3,4-dihydroxyphenyl)cyclopropanecarbonyl]amino]-2-ethylphenyl]-N,N-diethylbenzamide

4-[5-[[1-(3,4-dihydroxyphenyl)cyclopropanecarbonyl]amino]-2-ethylphenyl]-N,N-diethylbenzamide (PubChem CID 71174352) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is 4-[5-[[1-(3,4-dihydroxyphenyl)cyclopropanecarbonyl]amino]-2-ethylphenyl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[5-[[1-(3,4-dihydroxyphenyl)cyclopropanecarbonyl]amino]-2-ethylphenyl]-N,N-diethylbenzamide
PubChem CID71174352
Molecular FormulaC29H32N2O4
Molecular Weight472.59 g/mol
Exact Mass472.24
IUPAC Name4-[5-[[1-(3,4-dihydroxyphenyl)cyclopropanecarbonyl]amino]-2-ethylphenyl]-N,N-diethylbenzamide
SMILESCCc1ccc(NC(=O)C2(c3ccc(O)c(O)c3)CC2)cc1-c1ccc(C(=O)N(CC)CC)cc1
InChIInChI=1S/C29H32N2O4/c1-4-19-11-13-23(30-28(35)29(15-16-29)22-12-14-25(32)26(33)17-22)18-24(19)20-7-9-21(10-8-20)27(34)31(5-2)6-3/h7-14,17-18,32-33H,4-6,15-16H2,1-3H3,(H,30,35)
InChIKeyZVXPUNCMKHROJG-UHFFFAOYSA-N
XLogP5.48
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 55.48
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
N-[4-tert-butyl-3-[4-(hydroxymethyl)phenyl]phenyl]-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide
CID 71174364
1-(1,3-benzodioxol-5-yl)-N-[4-ethyl-3-[4-(morpholine-4-carbonyl)phenyl]phenyl]cyclopropane-1-carboxamide
CID 59206999
1-(3,4-dihydroxyphenyl)-N-[4-methyl-3-[4-(piperidine-1-carbonyl)phenyl]phenyl]cyclopropane-1-carboxamide
CID 71174377
4-[2-(2-amino-2-oxoethyl)-5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]phenyl]-N,N-dimethylbenzamide
CID 59206016
1-(3,4-dihydroxyphenyl)-N-[4-methyl-3-(4-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide
CID 71174077
4-[5-[[1-(3,4-dimethylphenyl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N,N-dimethylbenzamide
CID 143517066
4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N,N-diethylbenzamide
CID 59206718
N,N-diethyl-4-[(1-phenylcyclobutanecarbonyl)amino]benzamide
CID 27445895
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-(cyanomethyl)phenyl]-N,N-dimethylbenzamide;molecular hydrogen
CID 159128226
4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[4-(dimethylcarbamoyl)phenyl]-N,N-dimethylbenzamide
CID 59207017
N,N-diethyl-4-[[1-(3-fluorophenyl)cyclopentanecarbonyl]amino]benzamide
CID 26899763

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[1-(3,4-dihydroxyphenyl)cyclopropanecarbonyl]amino]-2-ethylphenyl]-N,N-diethylbenzamide?
The IUPAC name of 4-[5-[[1-(3,4-dihydroxyphenyl)cyclopropanecarbonyl]amino]-2-ethylphenyl]-N,N-diethylbenzamide (CID 71174352) is 4-[5-[[1-(3,4-dihydroxyphenyl)cyclopropanecarbonyl]amino]-2-ethylphenyl]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[5-[[1-(3,4-dihydroxyphenyl)cyclopropanecarbonyl]amino]-2-ethylphenyl]-N,N-diethylbenzamide?
The canonical SMILES for 4-[5-[[1-(3,4-dihydroxyphenyl)cyclopropanecarbonyl]amino]-2-ethylphenyl]-N,N-diethylbenzamide is CCc1ccc(NC(=O)C2(c3ccc(O)c(O)c3)CC2)cc1-c1ccc(C(=O)N(CC)CC)cc1.
What is the InChIKey of 4-[5-[[1-(3,4-dihydroxyphenyl)cyclopropanecarbonyl]amino]-2-ethylphenyl]-N,N-diethylbenzamide?
The InChIKey is ZVXPUNCMKHROJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O4/c1-4-19-11-13-23(30-28(35)29(15-16-29)22-12-14-25(32)26(33)17-22)18-24(19)20-7-9-21(10-8-20)27(34)31(5-2)6-3/h7-14,17-18,32-33H,4-6,15-16H2,1-3H3,(H,30,35).
What are the key properties of 4-[5-[[1-(3,4-dihydroxyphenyl)cyclopropanecarbonyl]amino]-2-ethylphenyl]-N,N-diethylbenzamide?
4-[5-[[1-(3,4-dihydroxyphenyl)cyclopropanecarbonyl]amino]-2-ethylphenyl]-N,N-diethylbenzamide has a molecular weight of 472.59 g/mol, XLogP of 5.48, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[1-(3,4-dihydroxyphenyl)cyclopropanecarbonyl]amino]-2-ethylphenyl]-N,N-diethylbenzamide is sourced from PubChem (CID 71174352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).