methyl 2-[4-[4-[(3-chlorophenyl)carbamoylamino]cyclohexyl]benzoyl]cyclopentane-1-carboxylate

C27H31ClN2O4 — CID 69241763

IUPACmethyl 2-[4-[4-[(3-chlorophenyl)carbamoylamino]cyclohexyl]benzoyl]cyclopentane-1-carboxylate
SMILESCOC(=O)C1CCCC1C(=O)c1ccc(C2CCC(NC(=O)Nc3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C27H31ClN2O4/c1-34-26(32)24-7-3-6-23(24)25(31)19-10-8-17(9-11-19)18-12-14-21(15-13-18)29-27(33)30-22-5-2-4-20(28)16-22/h2,4-5,8-11,16,18,21,23-24H,3,6-7,12-15H2,1H3,(H2,29,30,33)
InChIKeySANRCXOERAHRIA-UHFFFAOYSA-N
MW483.01 g/mol
LogP5.96
Rot. Bonds6

About methyl 2-[4-[4-[(3-chlorophenyl)carbamoylamino]cyclohexyl]benzoyl]cyclopentane-1-carboxylate

methyl 2-[4-[4-[(3-chlorophenyl)carbamoylamino]cyclohexyl]benzoyl]cyclopentane-1-carboxylate (PubChem CID 69241763) has the molecular formula C27H31ClN2O4 and a molecular weight of 483.01 g/mol. Its IUPAC name is methyl 2-[4-[4-[(3-chlorophenyl)carbamoylamino]cyclohexyl]benzoyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[4-[(3-chlorophenyl)carbamoylamino]cyclohexyl]benzoyl]cyclopentane-1-carboxylate
PubChem CID69241763
Molecular FormulaC27H31ClN2O4
Molecular Weight483.01 g/mol
Exact Mass482.20
IUPAC Namemethyl 2-[4-[4-[(3-chlorophenyl)carbamoylamino]cyclohexyl]benzoyl]cyclopentane-1-carboxylate
SMILESCOC(=O)C1CCCC1C(=O)c1ccc(C2CCC(NC(=O)Nc3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C27H31ClN2O4/c1-34-26(32)24-7-3-6-23(24)25(31)19-10-8-17(9-11-19)18-12-14-21(15-13-18)29-27(33)30-22-5-2-4-20(28)16-22/h2,4-5,8-11,16,18,21,23-24H,3,6-7,12-15H2,1H3,(H2,29,30,33)
InChIKeySANRCXOERAHRIA-UHFFFAOYSA-N
XLogP5.96
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.01
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2-[4-[4-[(3-chlorophenyl)carbamoylamino]cyclohexyl]benzoyl]cyclopentane-1-carboxylate with MolForge

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Related Compounds

cis-methyl (1R,2S)-2-[4-[4-[(3-chlorophenyl)carbamoylamino]cyclohexyl]benzoyl]cyclopentane-1-carboxylate
CID 69241760
cis-methyl (1S,2R)-2-[4-[4-[(3-chlorophenyl)carbamoylamino]cyclohexyl]benzoyl]cyclopentane-1-carboxylate
CID 69241757
trans-(1R,2R)-2-[4-[4-[(3-chlorophenyl)carbamoylamino]cyclohexyl]benzoyl]cyclopentane-1-carboxylic acid
CID 24865965
2-[4-[4-[(3-chlorophenyl)carbamoylamino]cyclohexyl]benzoyl]cyclopentane-1-carboxylic acid
CID 69243502
1-(3-chlorophenyl)-3-[4-(methylamino)cyclohexyl]urea
CID 79110382
2-[(3-chlorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 64818167
1-(3-chlorophenyl)-3-[(1S,5R)-9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1461552
1-(2-carbamothioylcyclopentyl)-3-(3-chlorophenyl)urea
CID 55152530
1-(3-acetylphenyl)-3-cyclopropylurea
CID 47032116
ethyl 4-[(3-chlorophenyl)carbamoylamino]piperidine-1-carboxylate
CID 17423931
1-(3-chlorophenyl)-3-(2,3-dimethylcyclohexyl)urea
CID 4064098
4-N-(3-chlorophenyl)-1-N-cycloheptylbenzene-1,4-dicarboxamide
CID 109048558

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[(3-chlorophenyl)carbamoylamino]cyclohexyl]benzoyl]cyclopentane-1-carboxylate?
The IUPAC name of methyl 2-[4-[4-[(3-chlorophenyl)carbamoylamino]cyclohexyl]benzoyl]cyclopentane-1-carboxylate (CID 69241763) is methyl 2-[4-[4-[(3-chlorophenyl)carbamoylamino]cyclohexyl]benzoyl]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 2-[4-[4-[(3-chlorophenyl)carbamoylamino]cyclohexyl]benzoyl]cyclopentane-1-carboxylate?
The canonical SMILES for methyl 2-[4-[4-[(3-chlorophenyl)carbamoylamino]cyclohexyl]benzoyl]cyclopentane-1-carboxylate is COC(=O)C1CCCC1C(=O)c1ccc(C2CCC(NC(=O)Nc3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of methyl 2-[4-[4-[(3-chlorophenyl)carbamoylamino]cyclohexyl]benzoyl]cyclopentane-1-carboxylate?
The InChIKey is SANRCXOERAHRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN2O4/c1-34-26(32)24-7-3-6-23(24)25(31)19-10-8-17(9-11-19)18-12-14-21(15-13-18)29-27(33)30-22-5-2-4-20(28)16-22/h2,4-5,8-11,16,18,21,23-24H,3,6-7,12-15H2,1H3,(H2,29,30,33).
What are the key properties of methyl 2-[4-[4-[(3-chlorophenyl)carbamoylamino]cyclohexyl]benzoyl]cyclopentane-1-carboxylate?
methyl 2-[4-[4-[(3-chlorophenyl)carbamoylamino]cyclohexyl]benzoyl]cyclopentane-1-carboxylate has a molecular weight of 483.01 g/mol, XLogP of 5.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-[(3-chlorophenyl)carbamoylamino]cyclohexyl]benzoyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 69241763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).