4-N-butyl-1-N-[2-(3-chlorophenyl)ethyl]-4-N-methylcyclohexane-1,4-dicarboxamide

C21H31ClN2O2 — CID 109149906

IUPAC4-N-butyl-1-N-[2-(3-chlorophenyl)ethyl]-4-N-methylcyclohexane-1,4-dicarboxamide
SMILESCCCCN(C)C(=O)C1CCC(C(=O)NCCc2cccc(Cl)c2)CC1
InChIInChI=1S/C21H31ClN2O2/c1-3-4-14-24(2)21(26)18-10-8-17(9-11-18)20(25)23-13-12-16-6-5-7-19(22)15-16/h5-7,15,17-18H,3-4,8-14H2,1-2H3,(H,23,25)
InChIKeyCWXKECVFEJROKL-UHFFFAOYSA-N
MW378.94 g/mol
LogP4.06
Rot. Bonds8

About 4-N-butyl-1-N-[2-(3-chlorophenyl)ethyl]-4-N-methylcyclohexane-1,4-dicarboxamide

4-N-butyl-1-N-[2-(3-chlorophenyl)ethyl]-4-N-methylcyclohexane-1,4-dicarboxamide (PubChem CID 109149906) has the molecular formula C21H31ClN2O2 and a molecular weight of 378.94 g/mol. Its IUPAC name is 4-N-butyl-1-N-[2-(3-chlorophenyl)ethyl]-4-N-methylcyclohexane-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-butyl-1-N-[2-(3-chlorophenyl)ethyl]-4-N-methylcyclohexane-1,4-dicarboxamide
PubChem CID109149906
Molecular FormulaC21H31ClN2O2
Molecular Weight378.94 g/mol
Exact Mass378.21
IUPAC Name4-N-butyl-1-N-[2-(3-chlorophenyl)ethyl]-4-N-methylcyclohexane-1,4-dicarboxamide
SMILESCCCCN(C)C(=O)C1CCC(C(=O)NCCc2cccc(Cl)c2)CC1
InChIInChI=1S/C21H31ClN2O2/c1-3-4-14-24(2)21(26)18-10-8-17(9-11-18)20(25)23-13-12-16-6-5-7-19(22)15-16/h5-7,15,17-18H,3-4,8-14H2,1-2H3,(H,23,25)
InChIKeyCWXKECVFEJROKL-UHFFFAOYSA-N
XLogP4.06
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.94
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-N-butyl-4-N-methyl-1-N-pentylcyclohexane-1,4-dicarboxamide
CID 109149814
4-N-butyl-1-N-(4-chlorophenyl)-4-N-methylcyclohexane-1,4-dicarboxamide
CID 109149934
N-[2-(3-chlorophenyl)ethyl]pyrrolidine-3-carboxamide
CID 63006996
1-butyl-3-[(3-chlorophenyl)methyl]-1-methylurea
CID 110301221
N-[2-[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111305504
N-[2-[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111305603
4-N-(3-chlorophenyl)-1-N-propylcyclohexane-1,4-dicarboxamide
CID 109144371
1-N-[2-(3-chlorophenyl)ethyl]-4-N-(oxolan-2-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109146941
1-N-[2-(4-chlorophenyl)ethyl]-4-N,4-N-diethylcyclohexane-1,4-dicarboxamide
CID 109149303
(3S)-N-[2-(3-chlorophenyl)ethyl]piperidine-3-carboxamide
CID 28807337
2-[2-(3-chlorophenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974491
4-N-butyl-4-N-methyl-1-N-(pyridin-2-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109148692

Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-1-N-[2-(3-chlorophenyl)ethyl]-4-N-methylcyclohexane-1,4-dicarboxamide?
The IUPAC name of 4-N-butyl-1-N-[2-(3-chlorophenyl)ethyl]-4-N-methylcyclohexane-1,4-dicarboxamide (CID 109149906) is 4-N-butyl-1-N-[2-(3-chlorophenyl)ethyl]-4-N-methylcyclohexane-1,4-dicarboxamide.
What is the SMILES notation for 4-N-butyl-1-N-[2-(3-chlorophenyl)ethyl]-4-N-methylcyclohexane-1,4-dicarboxamide?
The canonical SMILES for 4-N-butyl-1-N-[2-(3-chlorophenyl)ethyl]-4-N-methylcyclohexane-1,4-dicarboxamide is CCCCN(C)C(=O)C1CCC(C(=O)NCCc2cccc(Cl)c2)CC1.
What is the InChIKey of 4-N-butyl-1-N-[2-(3-chlorophenyl)ethyl]-4-N-methylcyclohexane-1,4-dicarboxamide?
The InChIKey is CWXKECVFEJROKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN2O2/c1-3-4-14-24(2)21(26)18-10-8-17(9-11-18)20(25)23-13-12-16-6-5-7-19(22)15-16/h5-7,15,17-18H,3-4,8-14H2,1-2H3,(H,23,25).
What are the key properties of 4-N-butyl-1-N-[2-(3-chlorophenyl)ethyl]-4-N-methylcyclohexane-1,4-dicarboxamide?
4-N-butyl-1-N-[2-(3-chlorophenyl)ethyl]-4-N-methylcyclohexane-1,4-dicarboxamide has a molecular weight of 378.94 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-1-N-[2-(3-chlorophenyl)ethyl]-4-N-methylcyclohexane-1,4-dicarboxamide is sourced from PubChem (CID 109149906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).