N-cyclopentyl-1-[N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]anilino]cyclohexane-1-carboxamide

C35H50N2O3 — CID 4044421

IUPACN-cyclopentyl-1-[N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]anilino]cyclohexane-1-carboxamide
SMILESCC(C)(C)c1cc(CCC(=O)N(c2ccccc2)C2(C(=O)NC3CCCC3)CCCCC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C35H50N2O3/c1-33(2,3)28-23-25(24-29(31(28)39)34(4,5)6)19-20-30(38)37(27-17-9-7-10-18-27)35(21-13-8-14-22-35)32(40)36-26-15-11-12-16-26/h7,9-10,17-18,23-24,26,39H,8,11-16,19-22H2,1-6H3,(H,36,40)
InChIKeyPMDDBKCGQRPUFK-UHFFFAOYSA-N
MW546.80 g/mol
LogP7.71
Rot. Bonds7

About N-cyclopentyl-1-[N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]anilino]cyclohexane-1-carboxamide

N-cyclopentyl-1-[N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]anilino]cyclohexane-1-carboxamide (PubChem CID 4044421) has the molecular formula C35H50N2O3 and a molecular weight of 546.80 g/mol. Its IUPAC name is N-cyclopentyl-1-[N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]anilino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-cyclopentyl-1-[N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]anilino]cyclohexane-1-carboxamide
PubChem CID4044421
Molecular FormulaC35H50N2O3
Molecular Weight546.80 g/mol
Exact Mass546.38
IUPAC NameN-cyclopentyl-1-[N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]anilino]cyclohexane-1-carboxamide
SMILESCC(C)(C)c1cc(CCC(=O)N(c2ccccc2)C2(C(=O)NC3CCCC3)CCCCC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C35H50N2O3/c1-33(2,3)28-23-25(24-29(31(28)39)34(4,5)6)19-20-30(38)37(27-17-9-7-10-18-27)35(21-13-8-14-22-35)32(40)36-26-15-11-12-16-26/h7,9-10,17-18,23-24,26,39H,8,11-16,19-22H2,1-6H3,(H,36,40)
InChIKeyPMDDBKCGQRPUFK-UHFFFAOYSA-N
XLogP7.71
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.80
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclopentyl-1-(N-(2-thiophen-2-ylacetyl)anilino)cyclohexane-1-carboxamide
CID 3893384
(2S)-N-cyclohexyl-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl-methylamino]-2-methylbutanamide
CID 41186710
(2S)-N-cyclopentyl-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl-methylamino]-2-methylbutanamide
CID 41140753
N-[2-(N-[1-(cyclopentylcarbamoyl)cyclohexyl]-4-methylanilino)-2-oxoethyl]benzamide
CID 3596023
(2R)-N-cyclohexyl-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]-2-methylbutanamide
CID 41236334
N-[1-(cyclopentylcarbamoyl)cyclohexyl]-5-oxo-N-phenylpyrrolidine-2-carboxamide
CID 4209204
(2S)-N-cyclohexyl-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-methylbutanamide
CID 41186736
(2S)-2-[3-(4-tert-butylphenyl)propanoyl-(2-phenylethyl)amino]-N-cyclohexylpropanamide
CID 100519886
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]phenyl]propanamide
CID 18941460
N-cyclopentyl-1-[methyl-(2-thiophen-2-ylacetyl)amino]cyclohexane-1-carboxamide
CID 4210660
N-cyclohexyl-1-[N-prop-2-ynoyl-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide
CID 44621464
1-N-cyclopentyl-1-N'-ethyl-1-N'-phenylcyclopropane-1,1-dicarboxamide
CID 108971848

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-1-[N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]anilino]cyclohexane-1-carboxamide?
The IUPAC name of N-cyclopentyl-1-[N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]anilino]cyclohexane-1-carboxamide (CID 4044421) is N-cyclopentyl-1-[N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]anilino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-cyclopentyl-1-[N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]anilino]cyclohexane-1-carboxamide?
The canonical SMILES for N-cyclopentyl-1-[N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]anilino]cyclohexane-1-carboxamide is CC(C)(C)c1cc(CCC(=O)N(c2ccccc2)C2(C(=O)NC3CCCC3)CCCCC2)cc(C(C)(C)C)c1O.
What is the InChIKey of N-cyclopentyl-1-[N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]anilino]cyclohexane-1-carboxamide?
The InChIKey is PMDDBKCGQRPUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N2O3/c1-33(2,3)28-23-25(24-29(31(28)39)34(4,5)6)19-20-30(38)37(27-17-9-7-10-18-27)35(21-13-8-14-22-35)32(40)36-26-15-11-12-16-26/h7,9-10,17-18,23-24,26,39H,8,11-16,19-22H2,1-6H3,(H,36,40).
What are the key properties of N-cyclopentyl-1-[N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]anilino]cyclohexane-1-carboxamide?
N-cyclopentyl-1-[N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]anilino]cyclohexane-1-carboxamide has a molecular weight of 546.80 g/mol, XLogP of 7.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-1-[N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]anilino]cyclohexane-1-carboxamide is sourced from PubChem (CID 4044421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).