4-[[2-(cyclohexanecarbonylamino)acetyl]amino]-3-methylbenzoate

C17H21N2O4- — CID 6957790

IUPAC4-[[2-(cyclohexanecarbonylamino)acetyl]amino]-3-methylbenzoate
SMILESCc1cc(C(=O)[O-])ccc1NC(=O)CNC(=O)C1CCCCC1
InChIInChI=1S/C17H22N2O4/c1-11-9-13(17(22)23)7-8-14(11)19-15(20)10-18-16(21)12-5-3-2-4-6-12/h7-9,12H,2-6,10H2,1H3,(H,18,21)(H,19,20)(H,22,23)/p-1
InChIKeyKZISJVAVXDSDPY-UHFFFAOYSA-M
MW317.37 g/mol
LogP0.99
Rot. Bonds5

About 4-[[2-(cyclohexanecarbonylamino)acetyl]amino]-3-methylbenzoate

4-[[2-(cyclohexanecarbonylamino)acetyl]amino]-3-methylbenzoate (PubChem CID 6957790) has the molecular formula C17H21N2O4- and a molecular weight of 317.37 g/mol. Its IUPAC name is 4-[[2-(cyclohexanecarbonylamino)acetyl]amino]-3-methylbenzoate.

Molecular Properties

Compound Name4-[[2-(cyclohexanecarbonylamino)acetyl]amino]-3-methylbenzoate
PubChem CID6957790
Molecular FormulaC17H21N2O4-
Molecular Weight317.37 g/mol
Exact Mass317.15
IUPAC Name4-[[2-(cyclohexanecarbonylamino)acetyl]amino]-3-methylbenzoate
SMILESCc1cc(C(=O)[O-])ccc1NC(=O)CNC(=O)C1CCCCC1
InChIInChI=1S/C17H22N2O4/c1-11-9-13(17(22)23)7-8-14(11)19-15(20)10-18-16(21)12-5-3-2-4-6-12/h7-9,12H,2-6,10H2,1H3,(H,18,21)(H,19,20)(H,22,23)/p-1
InChIKeyKZISJVAVXDSDPY-UHFFFAOYSA-M
XLogP0.99
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[2-(cyclohexanecarbonylamino)acetyl]amino]-3-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl]cyclohexanecarboxamide
CID 4787565
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]cyclopropanecarboxamide
CID 27781440
N-[2-(2-hydroxy-4-methylanilino)-2-oxoethyl]cyclopentanecarboxamide
CID 46450422
N-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]cyclohexanecarboxamide
CID 94285899
N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]cyclobutanecarboxamide
CID 112998029
N-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]cyclohexanecarboxamide
CID 17424471
methyl 4-[[2-(cyclopentylamino)acetyl]amino]-3-methylbenzoate
CID 60849797
N-[2-(2-tert-butylanilino)-2-oxoethyl]cyclobutanecarboxamide
CID 112997525
N-[2-[2-(4-methylbenzoyl)hydrazinyl]-2-oxoethyl]cyclohexanecarboxamide
CID 4925419
N-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]cyclopentanecarboxamide
CID 82122155
methyl 4-(3-cyclohexylpropanoylamino)-3-methylbenzoate
CID 38091591
N-(4-amino-2-methylphenyl)cycloheptanecarboxamide
CID 55091677

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(cyclohexanecarbonylamino)acetyl]amino]-3-methylbenzoate?
The IUPAC name of 4-[[2-(cyclohexanecarbonylamino)acetyl]amino]-3-methylbenzoate (CID 6957790) is 4-[[2-(cyclohexanecarbonylamino)acetyl]amino]-3-methylbenzoate.
What is the SMILES notation for 4-[[2-(cyclohexanecarbonylamino)acetyl]amino]-3-methylbenzoate?
The canonical SMILES for 4-[[2-(cyclohexanecarbonylamino)acetyl]amino]-3-methylbenzoate is Cc1cc(C(=O)[O-])ccc1NC(=O)CNC(=O)C1CCCCC1.
What is the InChIKey of 4-[[2-(cyclohexanecarbonylamino)acetyl]amino]-3-methylbenzoate?
The InChIKey is KZISJVAVXDSDPY-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H22N2O4/c1-11-9-13(17(22)23)7-8-14(11)19-15(20)10-18-16(21)12-5-3-2-4-6-12/h7-9,12H,2-6,10H2,1H3,(H,18,21)(H,19,20)(H,22,23)/p-1.
What are the key properties of 4-[[2-(cyclohexanecarbonylamino)acetyl]amino]-3-methylbenzoate?
4-[[2-(cyclohexanecarbonylamino)acetyl]amino]-3-methylbenzoate has a molecular weight of 317.37 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(cyclohexanecarbonylamino)acetyl]amino]-3-methylbenzoate is sourced from PubChem (CID 6957790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).