methyl 4-[[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-pyridinyl]amino]benzoate

C22H25N3O3 — CID 109166628

IUPACmethyl 4-[[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-pyridinyl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(C(=O)NCCC3=CCCCC3)ccn2)cc1
InChIInChI=1S/C22H25N3O3/c1-28-22(27)17-7-9-19(10-8-17)25-20-15-18(12-14-23-20)21(26)24-13-11-16-5-3-2-4-6-16/h5,7-10,12,14-15H,2-4,6,11,13H2,1H3,(H,23,25)(H,24,26)
InChIKeyDABCIGZTGLJZTC-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.23
Rot. Bonds7

About methyl 4-[[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-pyridinyl]amino]benzoate

methyl 4-[[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-pyridinyl]amino]benzoate (PubChem CID 109166628) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is methyl 4-[[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-pyridinyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-pyridinyl]amino]benzoate
PubChem CID109166628
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Namemethyl 4-[[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-pyridinyl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(C(=O)NCCC3=CCCCC3)ccn2)cc1
InChIInChI=1S/C22H25N3O3/c1-28-22(27)17-7-9-19(10-8-17)25-20-15-18(12-14-23-20)21(26)24-13-11-16-5-3-2-4-6-16/h5,7-10,12,14-15H,2-4,6,11,13H2,1H3,(H,23,25)(H,24,26)
InChIKeyDABCIGZTGLJZTC-UHFFFAOYSA-N
XLogP4.23
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-pyridinyl]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

N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxyanilino)pyridine-4-carboxamide
CID 109166615
N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dimethoxyanilino)pyridine-4-carboxamide
CID 109166621
N-[2-(cyclohexen-1-yl)ethyl]-2-(propylamino)pyridine-4-carboxamide
CID 109165089
2-[2-(cyclohexen-1-yl)ethylamino]-N-(3-methoxypropyl)pyridine-4-carboxamide
CID 109166642
2-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(4-methoxyphenyl)ethyl]pyridine-4-carboxamide
CID 109166672
ethyl 4-[[2-[2-(cyclohexen-1-yl)ethylcarbamoyl]-4-pyridinyl]amino]benzoate
CID 109205527
ethyl 4-[[5-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109251137
2-[(4-chlorophenyl)methylamino]-N-[2-(cyclohexen-1-yl)ethyl]pyridine-4-carboxamide
CID 109166574
2-[2-(cyclohexen-1-yl)ethylamino]-N-[(4-methoxyphenyl)methyl]pyridine-4-carboxamide
CID 109166660
methyl 4-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]benzoate
CID 726367
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxyanilino)pyrimidine-5-carboxamide
CID 109251111
ethyl 4-[[4-(2-methoxyethylcarbamoyl)-2-pyridinyl]amino]benzoate
CID 109166844

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-pyridinyl]amino]benzoate?
The IUPAC name of methyl 4-[[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-pyridinyl]amino]benzoate (CID 109166628) is methyl 4-[[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-pyridinyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-pyridinyl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-pyridinyl]amino]benzoate is COC(=O)c1ccc(Nc2cc(C(=O)NCCC3=CCCCC3)ccn2)cc1.
What is the InChIKey of methyl 4-[[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-pyridinyl]amino]benzoate?
The InChIKey is DABCIGZTGLJZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-28-22(27)17-7-9-19(10-8-17)25-20-15-18(12-14-23-20)21(26)24-13-11-16-5-3-2-4-6-16/h5,7-10,12,14-15H,2-4,6,11,13H2,1H3,(H,23,25)(H,24,26).
What are the key properties of methyl 4-[[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-pyridinyl]amino]benzoate?
methyl 4-[[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-pyridinyl]amino]benzoate has a molecular weight of 379.46 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-pyridinyl]amino]benzoate is sourced from PubChem (CID 109166628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).