methyl 4-[[6-(cycloheptylamino)pyridine-3-carbonyl]amino]benzoate

C21H25N3O3 — CID 109161045

IUPACmethyl 4-[[6-(cycloheptylamino)pyridine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc(NC3CCCCCC3)nc2)cc1
InChIInChI=1S/C21H25N3O3/c1-27-21(26)15-8-11-18(12-9-15)24-20(25)16-10-13-19(22-14-16)23-17-6-4-2-3-5-7-17/h8-14,17H,2-7H2,1H3,(H,22,23)(H,24,25)
InChIKeyZONYXDVKBCMUEB-UHFFFAOYSA-N
MW367.45 g/mol
LogP4.26
Rot. Bonds5

About methyl 4-[[6-(cycloheptylamino)pyridine-3-carbonyl]amino]benzoate

methyl 4-[[6-(cycloheptylamino)pyridine-3-carbonyl]amino]benzoate (PubChem CID 109161045) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is methyl 4-[[6-(cycloheptylamino)pyridine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-(cycloheptylamino)pyridine-3-carbonyl]amino]benzoate
PubChem CID109161045
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Namemethyl 4-[[6-(cycloheptylamino)pyridine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc(NC3CCCCCC3)nc2)cc1
InChIInChI=1S/C21H25N3O3/c1-27-21(26)15-8-11-18(12-9-15)24-20(25)16-10-13-19(22-14-16)23-17-6-4-2-3-5-7-17/h8-14,17H,2-7H2,1H3,(H,22,23)(H,24,25)
InChIKeyZONYXDVKBCMUEB-UHFFFAOYSA-N
XLogP4.26
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[6-(cyclopentylamino)pyridine-3-carbonyl]amino]benzoate
CID 109152217
methyl 6-(cyclopentylamino)pyridine-3-carboxylate
CID 154654018
6-(cycloheptylamino)-N-[4-(dimethylamino)phenyl]pyridine-3-carboxamide
CID 109161046
methyl 4-[[5-(cyclohexylamino)pyridine-3-carbonyl]amino]benzoate
CID 109226950
N-[6-(cyclohexylamino)-3-pyridinyl]-3,4-dimethoxybenzamide
CID 113010066
6-(cyclopropylamino)-N-[4-(diethylamino)phenyl]pyridine-3-carboxamide
CID 109151369
N-(4-methylphenyl)-6-[(1-methylpiperidin-4-yl)amino]pyridine-3-carboxamide
CID 133383281
methyl 4-[(6-methylpyridine-3-carbonyl)amino]benzoate
CID 18148097
6-(cyclohexylamino)-N-cyclopropylpyridine-3-carboxamide
CID 25473351
N-[6-(cycloheptylamino)-3-pyridinyl]-3-methoxybenzamide
CID 113014907
methyl 4-[[6-(3,5-dimethylanilino)pyridine-3-carbonyl]amino]benzoate
CID 109162688
methyl 4-[[3-(cycloheptylcarbamoyl)benzoyl]amino]benzoate
CID 109056131

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-(cycloheptylamino)pyridine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[6-(cycloheptylamino)pyridine-3-carbonyl]amino]benzoate (CID 109161045) is methyl 4-[[6-(cycloheptylamino)pyridine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-(cycloheptylamino)pyridine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-(cycloheptylamino)pyridine-3-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2ccc(NC3CCCCCC3)nc2)cc1.
What is the InChIKey of methyl 4-[[6-(cycloheptylamino)pyridine-3-carbonyl]amino]benzoate?
The InChIKey is ZONYXDVKBCMUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-27-21(26)15-8-11-18(12-9-15)24-20(25)16-10-13-19(22-14-16)23-17-6-4-2-3-5-7-17/h8-14,17H,2-7H2,1H3,(H,22,23)(H,24,25).
What are the key properties of methyl 4-[[6-(cycloheptylamino)pyridine-3-carbonyl]amino]benzoate?
methyl 4-[[6-(cycloheptylamino)pyridine-3-carbonyl]amino]benzoate has a molecular weight of 367.45 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-(cycloheptylamino)pyridine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 109161045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).