methyl 4-[[[4-[4-(4-phenylcyclohexyl)piperazin-1-yl]benzoyl]amino]carbamoyl]benzoate

C32H36N4O4 — CID 22492888

IUPACmethyl 4-[[[4-[4-(4-phenylcyclohexyl)piperazin-1-yl]benzoyl]amino]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NNC(=O)c2ccc(N3CCN(C4CCC(c5ccccc5)CC4)CC3)cc2)cc1
InChIInChI=1S/C32H36N4O4/c1-40-32(39)27-9-7-25(8-10-27)30(37)33-34-31(38)26-13-17-29(18-14-26)36-21-19-35(20-22-36)28-15-11-24(12-16-28)23-5-3-2-4-6-23/h2-10,13-14,17-18,24,28H,11-12,15-16,19-22H2,1H3,(H,33,37)(H,34,38)
InChIKeyFYLBNOPZXWDJNP-UHFFFAOYSA-N
MW540.66 g/mol
LogP4.40
Rot. Bonds6

About methyl 4-[[[4-[4-(4-phenylcyclohexyl)piperazin-1-yl]benzoyl]amino]carbamoyl]benzoate

methyl 4-[[[4-[4-(4-phenylcyclohexyl)piperazin-1-yl]benzoyl]amino]carbamoyl]benzoate (PubChem CID 22492888) has the molecular formula C32H36N4O4 and a molecular weight of 540.66 g/mol. Its IUPAC name is methyl 4-[[[4-[4-(4-phenylcyclohexyl)piperazin-1-yl]benzoyl]amino]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[4-[4-(4-phenylcyclohexyl)piperazin-1-yl]benzoyl]amino]carbamoyl]benzoate
PubChem CID22492888
Molecular FormulaC32H36N4O4
Molecular Weight540.66 g/mol
Exact Mass540.27
IUPAC Namemethyl 4-[[[4-[4-(4-phenylcyclohexyl)piperazin-1-yl]benzoyl]amino]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NNC(=O)c2ccc(N3CCN(C4CCC(c5ccccc5)CC4)CC3)cc2)cc1
InChIInChI=1S/C32H36N4O4/c1-40-32(39)27-9-7-25(8-10-27)30(37)33-34-31(38)26-13-17-29(18-14-26)36-21-19-35(20-22-36)28-15-11-24(12-16-28)23-5-3-2-4-6-23/h2-10,13-14,17-18,24,28H,11-12,15-16,19-22H2,1H3,(H,33,37)(H,34,38)
InChIKeyFYLBNOPZXWDJNP-UHFFFAOYSA-N
XLogP4.40
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.66
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 4-[[[4-[4-(4-phenylcyclohexyl)piperazin-1-yl]benzoyl]amino]carbamoyl]benzoate with MolForge

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Related Compounds

1-phenyl-4-[1-(4-phenylcyclohexyl)piperidin-4-yl]piperazine
CID 1317152
methyl 4-[[2-oxo-2-[3-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]ethyl]carbamoyl]benzoate
CID 59764913
4-(4-cyclopropyl-1,4-diazepan-1-yl)benzoic acid
CID 69089179
1-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-3-phenylurea
CID 110288066
methyl 4-[2-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzoate
CID 175822007
(4-fluorophenyl)-[4-(4-phenylcyclohexyl)piperazin-1-yl]methanone;oxalic acid
CID 2880178
(4-methoxyphenyl)-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone;oxalic acid
CID 2910930
methyl 4-[(4-cyclopropylpiperazin-1-yl)methyl]benzoate
CID 61441365
4-(4-cyclohexylpiperazin-1-yl)benzohydrazide
CID 20655195
1-[4-[4-(4-tert-butylcyclohexyl)piperazin-1-yl]phenyl]ethanone
CID 2846303
piperidin-4-yl 4-(4-phenylpiperidin-1-yl)benzoate
CID 90872755
ethyl 4-[4-[4-(8-methoxyoctoxy)cyclohexyl]piperazin-1-yl]benzoate
CID 22492993

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[4-[4-(4-phenylcyclohexyl)piperazin-1-yl]benzoyl]amino]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[[4-[4-(4-phenylcyclohexyl)piperazin-1-yl]benzoyl]amino]carbamoyl]benzoate (CID 22492888) is methyl 4-[[[4-[4-(4-phenylcyclohexyl)piperazin-1-yl]benzoyl]amino]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[[4-[4-(4-phenylcyclohexyl)piperazin-1-yl]benzoyl]amino]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[[4-[4-(4-phenylcyclohexyl)piperazin-1-yl]benzoyl]amino]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)NNC(=O)c2ccc(N3CCN(C4CCC(c5ccccc5)CC4)CC3)cc2)cc1.
What is the InChIKey of methyl 4-[[[4-[4-(4-phenylcyclohexyl)piperazin-1-yl]benzoyl]amino]carbamoyl]benzoate?
The InChIKey is FYLBNOPZXWDJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O4/c1-40-32(39)27-9-7-25(8-10-27)30(37)33-34-31(38)26-13-17-29(18-14-26)36-21-19-35(20-22-36)28-15-11-24(12-16-28)23-5-3-2-4-6-23/h2-10,13-14,17-18,24,28H,11-12,15-16,19-22H2,1H3,(H,33,37)(H,34,38).
What are the key properties of methyl 4-[[[4-[4-(4-phenylcyclohexyl)piperazin-1-yl]benzoyl]amino]carbamoyl]benzoate?
methyl 4-[[[4-[4-(4-phenylcyclohexyl)piperazin-1-yl]benzoyl]amino]carbamoyl]benzoate has a molecular weight of 540.66 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[4-[4-(4-phenylcyclohexyl)piperazin-1-yl]benzoyl]amino]carbamoyl]benzoate is sourced from PubChem (CID 22492888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).