ethyl 4-[[2-(cycloheptylamino)pyridine-4-carbonyl]amino]benzoate

C22H27N3O3 — CID 109175107

IUPACethyl 4-[[2-(cycloheptylamino)pyridine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccnc(NC3CCCCCC3)c2)cc1
InChIInChI=1S/C22H27N3O3/c1-2-28-22(27)16-9-11-19(12-10-16)25-21(26)17-13-14-23-20(15-17)24-18-7-5-3-4-6-8-18/h9-15,18H,2-8H2,1H3,(H,23,24)(H,25,26)
InChIKeyQJBXIXGEBMRJBK-UHFFFAOYSA-N
MW381.48 g/mol
LogP4.65
Rot. Bonds6

About ethyl 4-[[2-(cycloheptylamino)pyridine-4-carbonyl]amino]benzoate

ethyl 4-[[2-(cycloheptylamino)pyridine-4-carbonyl]amino]benzoate (PubChem CID 109175107) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is ethyl 4-[[2-(cycloheptylamino)pyridine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(cycloheptylamino)pyridine-4-carbonyl]amino]benzoate
PubChem CID109175107
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Nameethyl 4-[[2-(cycloheptylamino)pyridine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccnc(NC3CCCCCC3)c2)cc1
InChIInChI=1S/C22H27N3O3/c1-2-28-22(27)16-9-11-19(12-10-16)25-21(26)17-13-14-23-20(15-17)24-18-7-5-3-4-6-8-18/h9-15,18H,2-8H2,1H3,(H,23,24)(H,25,26)
InChIKeyQJBXIXGEBMRJBK-UHFFFAOYSA-N
XLogP4.65
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[2-(cycloheptylamino)pyridine-4-carbonyl]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

ethyl 4-[[6-(cyclopentylamino)pyridine-3-carbonyl]amino]benzoate
CID 109152217
ethyl 2-[[2-(cycloheptylamino)pyridine-4-carbonyl]amino]benzoate
CID 109175109
N-(4-bromophenyl)-2-(cyclohexylamino)pyridine-4-carboxamide
CID 109166358
ethyl 4-[(2-anilinopyridine-4-carbonyl)amino]benzoate
CID 109176152
ethyl 4-[[2-(4-ethylanilino)pyridine-4-carbonyl]amino]benzoate
CID 109176919
ethyl 4-[[4-[(4-methoxyphenyl)carbamoyl]-2-pyridinyl]amino]benzoate
CID 46283329
ethyl 4-[(2-piperidin-1-ylpyridine-4-carbonyl)amino]benzoate
CID 109166245
ethyl 4-[[4-[(3,4-dimethylphenyl)carbamoyl]-2-pyridinyl]amino]piperidine-1-carboxylate
CID 109174231
ethyl 4-[[2-[(5-methyl-1,2-oxazol-3-yl)amino]pyridine-4-carbonyl]amino]benzoate
CID 109178880
ethyl 4-[[4-(cyclopentylamino)pyrimidin-2-yl]amino]benzoate
CID 112884279
ethyl 4-[[2-(2-methoxyanilino)pyridine-4-carbonyl]amino]benzoate
CID 109177937
ethyl 4-[[2-(3-methoxyanilino)pyridine-4-carbonyl]amino]benzoate
CID 109178018

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(cycloheptylamino)pyridine-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(cycloheptylamino)pyridine-4-carbonyl]amino]benzoate (CID 109175107) is ethyl 4-[[2-(cycloheptylamino)pyridine-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(cycloheptylamino)pyridine-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(cycloheptylamino)pyridine-4-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2ccnc(NC3CCCCCC3)c2)cc1.
What is the InChIKey of ethyl 4-[[2-(cycloheptylamino)pyridine-4-carbonyl]amino]benzoate?
The InChIKey is QJBXIXGEBMRJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-2-28-22(27)16-9-11-19(12-10-16)25-21(26)17-13-14-23-20(15-17)24-18-7-5-3-4-6-8-18/h9-15,18H,2-8H2,1H3,(H,23,24)(H,25,26).
What are the key properties of ethyl 4-[[2-(cycloheptylamino)pyridine-4-carbonyl]amino]benzoate?
ethyl 4-[[2-(cycloheptylamino)pyridine-4-carbonyl]amino]benzoate has a molecular weight of 381.48 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(cycloheptylamino)pyridine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109175107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).