4-[(N,N'-dicyclohexylcarbamimidoyl)amino]benzoate

C20H28N3O2- — CID 163926985

IUPAC4-[(N,N'-dicyclohexylcarbamimidoyl)amino]benzoate
SMILESO=C([O-])c1ccc(N/C(=N/C2CCCCC2)NC2CCCCC2)cc1
InChIInChI=1S/C20H29N3O2/c24-19(25)15-11-13-18(14-12-15)23-20(21-16-7-3-1-4-8-16)22-17-9-5-2-6-10-17/h11-14,16-17H,1-10H2,(H,24,25)(H2,21,22,23)/p-1
InChIKeyOPCAHQDXPFIDHR-UHFFFAOYSA-M
MW342.46 g/mol
LogP3.07
Rot. Bonds4

About 4-[(N,N'-dicyclohexylcarbamimidoyl)amino]benzoate

4-[(N,N'-dicyclohexylcarbamimidoyl)amino]benzoate (PubChem CID 163926985) has the molecular formula C20H28N3O2- and a molecular weight of 342.46 g/mol. Its IUPAC name is 4-[(N,N'-dicyclohexylcarbamimidoyl)amino]benzoate.

Molecular Properties

Compound Name4-[(N,N'-dicyclohexylcarbamimidoyl)amino]benzoate
PubChem CID163926985
Molecular FormulaC20H28N3O2-
Molecular Weight342.46 g/mol
Exact Mass342.22
IUPAC Name4-[(N,N'-dicyclohexylcarbamimidoyl)amino]benzoate
SMILESO=C([O-])c1ccc(N/C(=N/C2CCCCC2)NC2CCCCC2)cc1
InChIInChI=1S/C20H29N3O2/c24-19(25)15-11-13-18(14-12-15)23-20(21-16-7-3-1-4-8-16)22-17-9-5-2-6-10-17/h11-14,16-17H,1-10H2,(H,24,25)(H2,21,22,23)/p-1
InChIKeyOPCAHQDXPFIDHR-UHFFFAOYSA-M
XLogP3.07
TPSA76.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-cycloheptyl-2-cyclopentyl-3-(4-hydroxyphenyl)guanidine
CID 134121747
1,2-dicyclopentyl-3-(4-hydroxyphenyl)guanidine
CID 134121729
4-(cyclooctylcarbamoylamino)benzoic acid
CID 61181422
N-[4-[(N-amino-N'-cyclohexylcarbamimidoyl)amino]phenyl]acetamide
CID 116511348
1,2-dicyclohexyl-3-[6-[(N,N'-dicyclohexylcarbamimidoyl)amino]-2-pyridinyl]guanidine
CID 102321701
4-acetamido-N-cyclooctylbenzamide
CID 2990044
2-cyclohexyl-1,3-bis(4-methoxyphenyl)guanidine
CID 14746266
4-[[(1R,2R)-2-carboxylatocyclohexanecarbonyl]amino]benzoate
CID 6944194
1,2-dicyclohexyl-3-(3,5-dichloro-4-methoxyphenyl)guanidine
CID 139721180
2-cycloheptyl-1-methylsulfonyl-3-phenylguanidine
CID 46379193
1-amino-3-cyclobutyl-2-cyclohexylguanidine
CID 104882648
1,2-dicyclohexyl-3-(2,4-dimethoxyphenyl)guanidine
CID 23627147

Frequently Asked Questions

What is the IUPAC name of 4-[(N,N'-dicyclohexylcarbamimidoyl)amino]benzoate?
The IUPAC name of 4-[(N,N'-dicyclohexylcarbamimidoyl)amino]benzoate (CID 163926985) is 4-[(N,N'-dicyclohexylcarbamimidoyl)amino]benzoate.
What is the SMILES notation for 4-[(N,N'-dicyclohexylcarbamimidoyl)amino]benzoate?
The canonical SMILES for 4-[(N,N'-dicyclohexylcarbamimidoyl)amino]benzoate is O=C([O-])c1ccc(N/C(=N/C2CCCCC2)NC2CCCCC2)cc1.
What is the InChIKey of 4-[(N,N'-dicyclohexylcarbamimidoyl)amino]benzoate?
The InChIKey is OPCAHQDXPFIDHR-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H29N3O2/c24-19(25)15-11-13-18(14-12-15)23-20(21-16-7-3-1-4-8-16)22-17-9-5-2-6-10-17/h11-14,16-17H,1-10H2,(H,24,25)(H2,21,22,23)/p-1.
What are the key properties of 4-[(N,N'-dicyclohexylcarbamimidoyl)amino]benzoate?
4-[(N,N'-dicyclohexylcarbamimidoyl)amino]benzoate has a molecular weight of 342.46 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(N,N'-dicyclohexylcarbamimidoyl)amino]benzoate is sourced from PubChem (CID 163926985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).