methyl 3-[[5-(butylamino)pyridine-3-carbonyl]amino]-4-chlorobenzoate

C18H20ClN3O3 — CID 109224681

IUPACmethyl 3-[[5-(butylamino)pyridine-3-carbonyl]amino]-4-chlorobenzoate
SMILESCCCCNc1cncc(C(=O)Nc2cc(C(=O)OC)ccc2Cl)c1
InChIInChI=1S/C18H20ClN3O3/c1-3-4-7-21-14-8-13(10-20-11-14)17(23)22-16-9-12(18(24)25-2)5-6-15(16)19/h5-6,8-11,21H,3-4,7H2,1-2H3,(H,22,23)
InChIKeyJAPAAYQHSXSONN-UHFFFAOYSA-N
MW361.83 g/mol
LogP3.99
Rot. Bonds7

About methyl 3-[[5-(butylamino)pyridine-3-carbonyl]amino]-4-chlorobenzoate

methyl 3-[[5-(butylamino)pyridine-3-carbonyl]amino]-4-chlorobenzoate (PubChem CID 109224681) has the molecular formula C18H20ClN3O3 and a molecular weight of 361.83 g/mol. Its IUPAC name is methyl 3-[[5-(butylamino)pyridine-3-carbonyl]amino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[5-(butylamino)pyridine-3-carbonyl]amino]-4-chlorobenzoate
PubChem CID109224681
Molecular FormulaC18H20ClN3O3
Molecular Weight361.83 g/mol
Exact Mass361.12
IUPAC Namemethyl 3-[[5-(butylamino)pyridine-3-carbonyl]amino]-4-chlorobenzoate
SMILESCCCCNc1cncc(C(=O)Nc2cc(C(=O)OC)ccc2Cl)c1
InChIInChI=1S/C18H20ClN3O3/c1-3-4-7-21-14-8-13(10-20-11-14)17(23)22-16-9-12(18(24)25-2)5-6-15(16)19/h5-6,8-11,21H,3-4,7H2,1-2H3,(H,22,23)
InChIKeyJAPAAYQHSXSONN-UHFFFAOYSA-N
XLogP3.99
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[5-(butylamino)pyridine-2-carbonyl]amino]-4-chlorobenzoate
CID 109180960
methyl 4-chloro-3-[[5-(2-methylpropylamino)pyridine-3-carbonyl]amino]benzoate
CID 109225067
methyl 4-chloro-3-[[5-(pyridin-2-ylmethylamino)pyridine-3-carbonyl]amino]benzoate
CID 109235161
N-(5-chloro-2-methoxyphenyl)-5-(pentylamino)pyridine-3-carboxamide
CID 109240172
5-(butylamino)-N-(2-methoxy-5-methylphenyl)pyridine-3-carboxamide
CID 109224665
5-(butylamino)-N-(4-methoxyphenyl)pyridine-3-carboxamide
CID 109224662
5-(butylamino)-N-(2-fluorophenyl)pyridine-3-carboxamide
CID 109224645
5-(butylamino)-N-[4-chloro-2-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 109224708
N-(3-chloro-4-methoxyphenyl)-5-(pentylamino)pyridine-3-carboxamide
CID 109240171
methyl 2-[[5-(propylamino)pyridine-3-carbonyl]amino]benzoate
CID 109223106
N-(2,5-dimethoxyphenyl)-5-(pentylamino)pyridine-3-carboxamide
CID 109240183
methyl 4-chloro-3-[[5-[(3-fluorophenyl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109245987

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(butylamino)pyridine-3-carbonyl]amino]-4-chlorobenzoate?
The IUPAC name of methyl 3-[[5-(butylamino)pyridine-3-carbonyl]amino]-4-chlorobenzoate (CID 109224681) is methyl 3-[[5-(butylamino)pyridine-3-carbonyl]amino]-4-chlorobenzoate.
What is the SMILES notation for methyl 3-[[5-(butylamino)pyridine-3-carbonyl]amino]-4-chlorobenzoate?
The canonical SMILES for methyl 3-[[5-(butylamino)pyridine-3-carbonyl]amino]-4-chlorobenzoate is CCCCNc1cncc(C(=O)Nc2cc(C(=O)OC)ccc2Cl)c1.
What is the InChIKey of methyl 3-[[5-(butylamino)pyridine-3-carbonyl]amino]-4-chlorobenzoate?
The InChIKey is JAPAAYQHSXSONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3/c1-3-4-7-21-14-8-13(10-20-11-14)17(23)22-16-9-12(18(24)25-2)5-6-15(16)19/h5-6,8-11,21H,3-4,7H2,1-2H3,(H,22,23).
What are the key properties of methyl 3-[[5-(butylamino)pyridine-3-carbonyl]amino]-4-chlorobenzoate?
methyl 3-[[5-(butylamino)pyridine-3-carbonyl]amino]-4-chlorobenzoate has a molecular weight of 361.83 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(butylamino)pyridine-3-carbonyl]amino]-4-chlorobenzoate is sourced from PubChem (CID 109224681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).