1-N-[(4-chlorophenyl)methyl]-4-N-(2-cyanophenyl)cyclohexane-1,4-dicarboxamide

C22H22ClN3O2 — CID 109148526

IUPAC1-N-[(4-chlorophenyl)methyl]-4-N-(2-cyanophenyl)cyclohexane-1,4-dicarboxamide
SMILESN#Cc1ccccc1NC(=O)C1CCC(C(=O)NCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H22ClN3O2/c23-19-11-5-15(6-12-19)14-25-21(27)16-7-9-17(10-8-16)22(28)26-20-4-2-1-3-18(20)13-24/h1-6,11-12,16-17H,7-10,14H2,(H,25,27)(H,26,28)
InChIKeyPCCWUSNOTFRRJO-UHFFFAOYSA-N
MW395.89 g/mol
LogP4.27
Rot. Bonds5

About 1-N-[(4-chlorophenyl)methyl]-4-N-(2-cyanophenyl)cyclohexane-1,4-dicarboxamide

1-N-[(4-chlorophenyl)methyl]-4-N-(2-cyanophenyl)cyclohexane-1,4-dicarboxamide (PubChem CID 109148526) has the molecular formula C22H22ClN3O2 and a molecular weight of 395.89 g/mol. Its IUPAC name is 1-N-[(4-chlorophenyl)methyl]-4-N-(2-cyanophenyl)cyclohexane-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N-[(4-chlorophenyl)methyl]-4-N-(2-cyanophenyl)cyclohexane-1,4-dicarboxamide
PubChem CID109148526
Molecular FormulaC22H22ClN3O2
Molecular Weight395.89 g/mol
Exact Mass395.14
IUPAC Name1-N-[(4-chlorophenyl)methyl]-4-N-(2-cyanophenyl)cyclohexane-1,4-dicarboxamide
SMILESN#Cc1ccccc1NC(=O)C1CCC(C(=O)NCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H22ClN3O2/c23-19-11-5-15(6-12-19)14-25-21(27)16-7-9-17(10-8-16)22(28)26-20-4-2-1-3-18(20)13-24/h1-6,11-12,16-17H,7-10,14H2,(H,25,27)(H,26,28)
InChIKeyPCCWUSNOTFRRJO-UHFFFAOYSA-N
XLogP4.27
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-N-(2-cyanophenyl)-1-N-[(2-fluorophenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109148403
1-[(4-chlorophenyl)methyl]-3-(2-cyanophenyl)urea
CID 108899194
4-N-(2-chlorophenyl)-1-N-(2-cyanophenyl)cyclohexane-1,4-dicarboxamide
CID 109150947
N-(2-cyanophenyl)-4-methylcyclohexane-1-carboxamide
CID 79005674
4-N-(2-cyanophenyl)-1-N-phenylcyclohexane-1,4-dicarboxamide
CID 109150350
1-N-[(4-chlorophenyl)methyl]-3-N-(2-cyanophenyl)benzene-1,3-dicarboxamide
CID 109054791
1-N-benzyl-4-N-(5-chloro-2-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109147946
1-N-(2-cyanophenyl)-4-N,4-N-diethylcyclohexane-1,4-dicarboxamide
CID 109149507
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(2-cyanoanilino)prop-2-enamide
CID 108839528
2-N-[(4-chlorophenyl)methyl]-4-N-(2-cyanophenyl)pyridine-2,4-dicarboxamide
CID 109086782
N-(2-cyanophenyl)-2,3-dihydro-1H-indene-2-carboxamide
CID 106737104
N-[(4-chlorophenyl)methyl]-1-phenylpiperidine-4-carboxamide
CID 17152448

Frequently Asked Questions

What is the IUPAC name of 1-N-[(4-chlorophenyl)methyl]-4-N-(2-cyanophenyl)cyclohexane-1,4-dicarboxamide?
The IUPAC name of 1-N-[(4-chlorophenyl)methyl]-4-N-(2-cyanophenyl)cyclohexane-1,4-dicarboxamide (CID 109148526) is 1-N-[(4-chlorophenyl)methyl]-4-N-(2-cyanophenyl)cyclohexane-1,4-dicarboxamide.
What is the SMILES notation for 1-N-[(4-chlorophenyl)methyl]-4-N-(2-cyanophenyl)cyclohexane-1,4-dicarboxamide?
The canonical SMILES for 1-N-[(4-chlorophenyl)methyl]-4-N-(2-cyanophenyl)cyclohexane-1,4-dicarboxamide is N#Cc1ccccc1NC(=O)C1CCC(C(=O)NCc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-N-[(4-chlorophenyl)methyl]-4-N-(2-cyanophenyl)cyclohexane-1,4-dicarboxamide?
The InChIKey is PCCWUSNOTFRRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2/c23-19-11-5-15(6-12-19)14-25-21(27)16-7-9-17(10-8-16)22(28)26-20-4-2-1-3-18(20)13-24/h1-6,11-12,16-17H,7-10,14H2,(H,25,27)(H,26,28).
What are the key properties of 1-N-[(4-chlorophenyl)methyl]-4-N-(2-cyanophenyl)cyclohexane-1,4-dicarboxamide?
1-N-[(4-chlorophenyl)methyl]-4-N-(2-cyanophenyl)cyclohexane-1,4-dicarboxamide has a molecular weight of 395.89 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(4-chlorophenyl)methyl]-4-N-(2-cyanophenyl)cyclohexane-1,4-dicarboxamide is sourced from PubChem (CID 109148526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).