methyl 4-[[4-(azepane-1-carbonyl)cyclohexanecarbonyl]amino]benzoate

C22H30N2O4 — CID 109150256

IUPACmethyl 4-[[4-(azepane-1-carbonyl)cyclohexanecarbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CCC(C(=O)N3CCCCCC3)CC2)cc1
InChIInChI=1S/C22H30N2O4/c1-28-22(27)18-10-12-19(13-11-18)23-20(25)16-6-8-17(9-7-16)21(26)24-14-4-2-3-5-15-24/h10-13,16-17H,2-9,14-15H2,1H3,(H,23,25)
InChIKeyKNPRFNDDKDNLAX-UHFFFAOYSA-N
MW386.49 g/mol
LogP3.62
Rot. Bonds4

About methyl 4-[[4-(azepane-1-carbonyl)cyclohexanecarbonyl]amino]benzoate

methyl 4-[[4-(azepane-1-carbonyl)cyclohexanecarbonyl]amino]benzoate (PubChem CID 109150256) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is methyl 4-[[4-(azepane-1-carbonyl)cyclohexanecarbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(azepane-1-carbonyl)cyclohexanecarbonyl]amino]benzoate
PubChem CID109150256
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Namemethyl 4-[[4-(azepane-1-carbonyl)cyclohexanecarbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CCC(C(=O)N3CCCCCC3)CC2)cc1
InChIInChI=1S/C22H30N2O4/c1-28-22(27)18-10-12-19(13-11-18)23-20(25)16-6-8-17(9-7-16)21(26)24-14-4-2-3-5-15-24/h10-13,16-17H,2-9,14-15H2,1H3,(H,23,25)
InChIKeyKNPRFNDDKDNLAX-UHFFFAOYSA-N
XLogP3.62
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[4-(azepane-1-carbonyl)cyclohexanecarbonyl]amino]benzoate 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

methyl 4-[[4-(piperidine-1-carbonyl)cyclohexanecarbonyl]amino]benzoate
CID 109146046
methyl 4-[[4-(4-methylpiperazine-1-carbonyl)cyclohexanecarbonyl]amino]benzoate
CID 109147465
N-(4-acetylphenyl)-4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109145710
N-(4-methoxyphenyl)-4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109145697
methyl 4-[[4-[(4-methylphenyl)carbamoyl]cyclohexanecarbonyl]amino]benzoate
CID 109150498
methyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamoyl]benzoate
CID 17178384
4-(azepane-1-carbonyl)-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide
CID 109150257
methyl 4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]benzoate
CID 36801576
methyl 4-(piperidine-4-carbonylamino)benzoate
CID 61258374
methyl 4-[[1-(furan-3-carbonyl)piperidine-3-carbonyl]amino]benzoate
CID 46568061
methyl 4-[[1-(2-ethylbutanoyl)piperidine-4-carbonyl]amino]benzoate
CID 113008005
methyl 4-[[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 53170457

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(azepane-1-carbonyl)cyclohexanecarbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[4-(azepane-1-carbonyl)cyclohexanecarbonyl]amino]benzoate (CID 109150256) is methyl 4-[[4-(azepane-1-carbonyl)cyclohexanecarbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-(azepane-1-carbonyl)cyclohexanecarbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-(azepane-1-carbonyl)cyclohexanecarbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C2CCC(C(=O)N3CCCCCC3)CC2)cc1.
What is the InChIKey of methyl 4-[[4-(azepane-1-carbonyl)cyclohexanecarbonyl]amino]benzoate?
The InChIKey is KNPRFNDDKDNLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-28-22(27)18-10-12-19(13-11-18)23-20(25)16-6-8-17(9-7-16)21(26)24-14-4-2-3-5-15-24/h10-13,16-17H,2-9,14-15H2,1H3,(H,23,25).
What are the key properties of methyl 4-[[4-(azepane-1-carbonyl)cyclohexanecarbonyl]amino]benzoate?
methyl 4-[[4-(azepane-1-carbonyl)cyclohexanecarbonyl]amino]benzoate has a molecular weight of 386.49 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(azepane-1-carbonyl)cyclohexanecarbonyl]amino]benzoate is sourced from PubChem (CID 109150256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).