methyl 3-[[6-[2-(cyclohexen-1-yl)ethylamino]pyridine-3-carbonyl]amino]benzoate

C22H25N3O3 — CID 109152757

IUPACmethyl 3-[[6-[2-(cyclohexen-1-yl)ethylamino]pyridine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc(NCCC3=CCCCC3)nc2)c1
InChIInChI=1S/C22H25N3O3/c1-28-22(27)17-8-5-9-19(14-17)25-21(26)18-10-11-20(24-15-18)23-13-12-16-6-3-2-4-7-16/h5-6,8-11,14-15H,2-4,7,12-13H2,1H3,(H,23,24)(H,25,26)
InChIKeyZPBXMWUZBHAGLL-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.42
Rot. Bonds7

About methyl 3-[[6-[2-(cyclohexen-1-yl)ethylamino]pyridine-3-carbonyl]amino]benzoate

methyl 3-[[6-[2-(cyclohexen-1-yl)ethylamino]pyridine-3-carbonyl]amino]benzoate (PubChem CID 109152757) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is methyl 3-[[6-[2-(cyclohexen-1-yl)ethylamino]pyridine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-[2-(cyclohexen-1-yl)ethylamino]pyridine-3-carbonyl]amino]benzoate
PubChem CID109152757
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Namemethyl 3-[[6-[2-(cyclohexen-1-yl)ethylamino]pyridine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc(NCCC3=CCCCC3)nc2)c1
InChIInChI=1S/C22H25N3O3/c1-28-22(27)17-8-5-9-19(14-17)25-21(26)18-10-11-20(24-15-18)23-13-12-16-6-3-2-4-7-16/h5-6,8-11,14-15H,2-4,7,12-13H2,1H3,(H,23,24)(H,25,26)
InChIKeyZPBXMWUZBHAGLL-UHFFFAOYSA-N
XLogP4.42
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 ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[[6-[2-(cyclohexen-1-yl)ethylamino]pyridine-3-carbonyl]amino]benzoate with MolForge

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Related Compounds

6-[2-(cyclohexen-1-yl)ethylamino]-N-(2-methoxyphenyl)pyridine-3-carboxamide
CID 109152741
6-[2-(cyclohexen-1-yl)ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide
CID 109152763
6-[2-(cyclohexen-1-yl)ethylamino]-N-(2-methoxyethyl)pyridine-3-carboxamide
CID 109152684
N-(3-acetylphenyl)-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carboxamide
CID 109342599
methyl 4-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carbonyl]amino]benzoate
CID 109342605
N-[6-[2-(cyclohexen-1-yl)ethylamino]-3-pyridinyl]-3,4-difluorobenzamide
CID 113010267
6-[2-(cyclohexen-1-yl)ethylamino]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide
CID 109152703
6-[2-(cyclohexen-1-yl)ethylamino]-N-(2-phenylethyl)pyridine-3-carboxamide
CID 109152709
N-[6-[2-(cyclohexen-1-yl)ethylamino]-3-pyridinyl]-2-methylbenzamide
CID 113010234
6-[2-(cyclohexen-1-yl)ethylamino]-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide
CID 109152689
1-[3-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112856617
1-[6-[2-(cyclohexen-1-yl)ethylamino]-3-pyridinyl]-3-phenylurea
CID 113010275

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-[2-(cyclohexen-1-yl)ethylamino]pyridine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[6-[2-(cyclohexen-1-yl)ethylamino]pyridine-3-carbonyl]amino]benzoate (CID 109152757) is methyl 3-[[6-[2-(cyclohexen-1-yl)ethylamino]pyridine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[6-[2-(cyclohexen-1-yl)ethylamino]pyridine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[6-[2-(cyclohexen-1-yl)ethylamino]pyridine-3-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2ccc(NCCC3=CCCCC3)nc2)c1.
What is the InChIKey of methyl 3-[[6-[2-(cyclohexen-1-yl)ethylamino]pyridine-3-carbonyl]amino]benzoate?
The InChIKey is ZPBXMWUZBHAGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-28-22(27)17-8-5-9-19(14-17)25-21(26)18-10-11-20(24-15-18)23-13-12-16-6-3-2-4-7-16/h5-6,8-11,14-15H,2-4,7,12-13H2,1H3,(H,23,24)(H,25,26).
What are the key properties of methyl 3-[[6-[2-(cyclohexen-1-yl)ethylamino]pyridine-3-carbonyl]amino]benzoate?
methyl 3-[[6-[2-(cyclohexen-1-yl)ethylamino]pyridine-3-carbonyl]amino]benzoate has a molecular weight of 379.46 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-[2-(cyclohexen-1-yl)ethylamino]pyridine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 109152757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).