methyl 4-[[5-(cyclohexylamino)pyridine-3-carbonyl]amino]benzoate

C20H23N3O3 — CID 109226950

IUPACmethyl 4-[[5-(cyclohexylamino)pyridine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cncc(NC3CCCCC3)c2)cc1
InChIInChI=1S/C20H23N3O3/c1-26-20(25)14-7-9-17(10-8-14)23-19(24)15-11-18(13-21-12-15)22-16-5-3-2-4-6-16/h7-13,16,22H,2-6H2,1H3,(H,23,24)
InChIKeyNEQOXLFKKOVNHZ-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.87
Rot. Bonds5

About methyl 4-[[5-(cyclohexylamino)pyridine-3-carbonyl]amino]benzoate

methyl 4-[[5-(cyclohexylamino)pyridine-3-carbonyl]amino]benzoate (PubChem CID 109226950) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is methyl 4-[[5-(cyclohexylamino)pyridine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-(cyclohexylamino)pyridine-3-carbonyl]amino]benzoate
PubChem CID109226950
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Namemethyl 4-[[5-(cyclohexylamino)pyridine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cncc(NC3CCCCC3)c2)cc1
InChIInChI=1S/C20H23N3O3/c1-26-20(25)14-7-9-17(10-8-14)23-19(24)15-11-18(13-21-12-15)22-16-5-3-2-4-6-16/h7-13,16,22H,2-6H2,1H3,(H,23,24)
InChIKeyNEQOXLFKKOVNHZ-UHFFFAOYSA-N
XLogP3.87
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-bromophenyl)-5-(cyclohexylamino)pyridine-3-carboxamide
CID 109226928
5-(cyclopentylamino)-N-[4-(dimethylamino)phenyl]pyridine-3-carboxamide
CID 109226211
methyl 4-[[6-(cycloheptylamino)pyridine-3-carbonyl]amino]benzoate
CID 109161045
N-(4-cyanophenyl)-5-(cyclohexylamino)pyridine-3-carboxamide
CID 109226990
methyl 2-[[5-(cyclopentylamino)pyridine-3-carbonyl]amino]benzoate
CID 109226206
5-(cycloheptylamino)-N-(3-methoxyphenyl)pyridine-3-carboxamide
CID 109239626
N-(3-acetylphenyl)-5-(cyclohexylamino)pyridine-3-carboxamide
CID 109226944
N-(3-acetamidophenyl)-5-(cyclohexylamino)pyridine-3-carboxamide
CID 109226946
5-(cycloheptylamino)-N-propan-2-ylpyridine-3-carboxamide
CID 109223234
5-(cyclohexylamino)-N-(2,4-dimethoxyphenyl)pyridine-3-carboxamide
CID 109226939
5-(cycloheptylamino)-N-(2,4-dimethoxyphenyl)pyridine-3-carboxamide
CID 109239634
N-(4-bromophenyl)-5-(cyclopropylamino)pyridine-3-carboxamide
CID 109223876

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(cyclohexylamino)pyridine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[5-(cyclohexylamino)pyridine-3-carbonyl]amino]benzoate (CID 109226950) is methyl 4-[[5-(cyclohexylamino)pyridine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[5-(cyclohexylamino)pyridine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[5-(cyclohexylamino)pyridine-3-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2cncc(NC3CCCCC3)c2)cc1.
What is the InChIKey of methyl 4-[[5-(cyclohexylamino)pyridine-3-carbonyl]amino]benzoate?
The InChIKey is NEQOXLFKKOVNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-26-20(25)14-7-9-17(10-8-14)23-19(24)15-11-18(13-21-12-15)22-16-5-3-2-4-6-16/h7-13,16,22H,2-6H2,1H3,(H,23,24).
What are the key properties of methyl 4-[[5-(cyclohexylamino)pyridine-3-carbonyl]amino]benzoate?
methyl 4-[[5-(cyclohexylamino)pyridine-3-carbonyl]amino]benzoate has a molecular weight of 353.42 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(cyclohexylamino)pyridine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 109226950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).