2-chloro-N-[1-[(2,6-dimethylphenyl)carbamoyl]-4-methylcyclohexyl]-N-(furan-2-ylmethyl)benzamide

C28H31ClN2O3 — CID 1000389

IUPAC2-chloro-N-[1-[(2,6-dimethylphenyl)carbamoyl]-4-methylcyclohexyl]-N-(furan-2-ylmethyl)benzamide
SMILESCc1cccc(C)c1NC(=O)C1(N(Cc2ccco2)C(=O)c2ccccc2Cl)CCC(C)CC1
InChIInChI=1S/C28H31ClN2O3/c1-19-13-15-28(16-14-19,27(33)30-25-20(2)8-6-9-21(25)3)31(18-22-10-7-17-34-22)26(32)23-11-4-5-12-24(23)29/h4-12,17,19H,13-16,18H2,1-3H3,(H,30,33)
InChIKeyOQGLVARTHOWLBP-UHFFFAOYSA-N
MW479.02 g/mol
LogP6.78
Rot. Bonds6

About 2-chloro-N-[1-[(2,6-dimethylphenyl)carbamoyl]-4-methylcyclohexyl]-N-(furan-2-ylmethyl)benzamide

2-chloro-N-[1-[(2,6-dimethylphenyl)carbamoyl]-4-methylcyclohexyl]-N-(furan-2-ylmethyl)benzamide (PubChem CID 1000389) has the molecular formula C28H31ClN2O3 and a molecular weight of 479.02 g/mol. Its IUPAC name is 2-chloro-N-[1-[(2,6-dimethylphenyl)carbamoyl]-4-methylcyclohexyl]-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[1-[(2,6-dimethylphenyl)carbamoyl]-4-methylcyclohexyl]-N-(furan-2-ylmethyl)benzamide
PubChem CID1000389
Molecular FormulaC28H31ClN2O3
Molecular Weight479.02 g/mol
Exact Mass478.20
IUPAC Name2-chloro-N-[1-[(2,6-dimethylphenyl)carbamoyl]-4-methylcyclohexyl]-N-(furan-2-ylmethyl)benzamide
SMILESCc1cccc(C)c1NC(=O)C1(N(Cc2ccco2)C(=O)c2ccccc2Cl)CCC(C)CC1
InChIInChI=1S/C28H31ClN2O3/c1-19-13-15-28(16-14-19,27(33)30-25-20(2)8-6-9-21(25)3)31(18-22-10-7-17-34-22)26(32)23-11-4-5-12-24(23)29/h4-12,17,19H,13-16,18H2,1-3H3,(H,30,33)
InChIKeyOQGLVARTHOWLBP-UHFFFAOYSA-N
XLogP6.78
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.02
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[(2,6-dimethylphenyl)carbamoyl]-4-methylcyclohexyl]-2-fluoro-N-(furan-2-ylmethyl)benzamide
CID 1490264
3-(2-chloro-6-methylphenyl)-1-(furan-2-ylmethyl)-1-methylurea
CID 74227068
N-[1-[(4-bromophenyl)carbamoyl]cyclohexyl]-N-(furan-2-ylmethyl)-2-hydroxybenzamide
CID 1273056
1-N'-(2,6-dichlorophenyl)-1-N-(furan-2-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108974715
(2S,4aS,9aS)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2,4,6-trimethylphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide
CID 124923591
1-N'-(3-chloro-2-methylphenyl)-1-N-(furan-2-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108974651
1-N-(furan-2-ylmethyl)-1-N'-(2,4,6-trimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108974641
1-(2-chloro-6-methylphenyl)-3-(furan-2-ylmethyl)thiourea
CID 3275137
1-(2-chlorophenyl)-3-[cyclopropyl(furan-2-ylmethyl)amino]propan-1-one
CID 62644896
1-N'-(2,3-dichlorophenyl)-1-N-(furan-2-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108974716
2-chloro-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)benzamide
CID 17012308
2-[acetyl(furan-2-ylmethyl)amino]-N-(2,6-dichlorophenyl)acetamide
CID 113161143

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[(2,6-dimethylphenyl)carbamoyl]-4-methylcyclohexyl]-N-(furan-2-ylmethyl)benzamide?
The IUPAC name of 2-chloro-N-[1-[(2,6-dimethylphenyl)carbamoyl]-4-methylcyclohexyl]-N-(furan-2-ylmethyl)benzamide (CID 1000389) is 2-chloro-N-[1-[(2,6-dimethylphenyl)carbamoyl]-4-methylcyclohexyl]-N-(furan-2-ylmethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[1-[(2,6-dimethylphenyl)carbamoyl]-4-methylcyclohexyl]-N-(furan-2-ylmethyl)benzamide?
The canonical SMILES for 2-chloro-N-[1-[(2,6-dimethylphenyl)carbamoyl]-4-methylcyclohexyl]-N-(furan-2-ylmethyl)benzamide is Cc1cccc(C)c1NC(=O)C1(N(Cc2ccco2)C(=O)c2ccccc2Cl)CCC(C)CC1.
What is the InChIKey of 2-chloro-N-[1-[(2,6-dimethylphenyl)carbamoyl]-4-methylcyclohexyl]-N-(furan-2-ylmethyl)benzamide?
The InChIKey is OQGLVARTHOWLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O3/c1-19-13-15-28(16-14-19,27(33)30-25-20(2)8-6-9-21(25)3)31(18-22-10-7-17-34-22)26(32)23-11-4-5-12-24(23)29/h4-12,17,19H,13-16,18H2,1-3H3,(H,30,33).
What are the key properties of 2-chloro-N-[1-[(2,6-dimethylphenyl)carbamoyl]-4-methylcyclohexyl]-N-(furan-2-ylmethyl)benzamide?
2-chloro-N-[1-[(2,6-dimethylphenyl)carbamoyl]-4-methylcyclohexyl]-N-(furan-2-ylmethyl)benzamide has a molecular weight of 479.02 g/mol, XLogP of 6.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[(2,6-dimethylphenyl)carbamoyl]-4-methylcyclohexyl]-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 1000389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).