methyl 3-[[5-(butylamino)pyridine-2-carbonyl]amino]-4-chlorobenzoate

C18H20ClN3O3 — CID 109180960

IUPACmethyl 3-[[5-(butylamino)pyridine-2-carbonyl]amino]-4-chlorobenzoate
SMILESCCCCNc1ccc(C(=O)Nc2cc(C(=O)OC)ccc2Cl)nc1
InChIInChI=1S/C18H20ClN3O3/c1-3-4-9-20-13-6-8-15(21-11-13)17(23)22-16-10-12(18(24)25-2)5-7-14(16)19/h5-8,10-11,20H,3-4,9H2,1-2H3,(H,22,23)
InChIKeyXWZJXZWSGXWLQO-UHFFFAOYSA-N
MW361.83 g/mol
LogP3.99
Rot. Bonds7

About methyl 3-[[5-(butylamino)pyridine-2-carbonyl]amino]-4-chlorobenzoate

methyl 3-[[5-(butylamino)pyridine-2-carbonyl]amino]-4-chlorobenzoate (PubChem CID 109180960) has the molecular formula C18H20ClN3O3 and a molecular weight of 361.83 g/mol. Its IUPAC name is methyl 3-[[5-(butylamino)pyridine-2-carbonyl]amino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[5-(butylamino)pyridine-2-carbonyl]amino]-4-chlorobenzoate
PubChem CID109180960
Molecular FormulaC18H20ClN3O3
Molecular Weight361.83 g/mol
Exact Mass361.12
IUPAC Namemethyl 3-[[5-(butylamino)pyridine-2-carbonyl]amino]-4-chlorobenzoate
SMILESCCCCNc1ccc(C(=O)Nc2cc(C(=O)OC)ccc2Cl)nc1
InChIInChI=1S/C18H20ClN3O3/c1-3-4-9-20-13-6-8-15(21-11-13)17(23)22-16-10-12(18(24)25-2)5-7-14(16)19/h5-8,10-11,20H,3-4,9H2,1-2H3,(H,22,23)
InChIKeyXWZJXZWSGXWLQO-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-3-carbonyl]amino]-4-chlorobenzoate
CID 109224681
methyl 4-chloro-3-[[5-(2-methylpropylamino)pyridine-2-carbonyl]amino]benzoate
CID 109181345
methyl 4-[[5-(pentylamino)pyridine-2-carbonyl]amino]benzoate
CID 109195883
methyl 2-[[5-(butylamino)pyridine-2-carbonyl]amino]benzoate
CID 109180957
5-(butylamino)-N-(3-chloro-4-methoxyphenyl)pyridine-2-carboxamide
CID 109180935
5-(butylamino)-N-(4-chlorophenyl)pyridine-2-carboxamide
CID 109180928
methyl 4-chloro-3-[[2-(propylamino)pyridine-4-carbonyl]amino]benzoate
CID 109165128
methyl 4-chloro-3-[[6-(diethylcarbamoyl)-3-pyridinyl]amino]benzoate
CID 109194670
N-(5-chloro-2-methoxyphenyl)-5-(pentylamino)pyridine-2-carboxamide
CID 109195860
methyl 3-[[4-[butyl(methyl)amino]pyridine-2-carbonyl]amino]-4-chlorobenzoate
CID 109217873
methyl 4-chloro-3-(pyrazine-2-carbonylamino)benzoate
CID 18084339
5-(butylamino)-N-(2-fluorophenyl)pyridine-2-carboxamide
CID 109180924

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(butylamino)pyridine-2-carbonyl]amino]-4-chlorobenzoate?
The IUPAC name of methyl 3-[[5-(butylamino)pyridine-2-carbonyl]amino]-4-chlorobenzoate (CID 109180960) is methyl 3-[[5-(butylamino)pyridine-2-carbonyl]amino]-4-chlorobenzoate.
What is the SMILES notation for methyl 3-[[5-(butylamino)pyridine-2-carbonyl]amino]-4-chlorobenzoate?
The canonical SMILES for methyl 3-[[5-(butylamino)pyridine-2-carbonyl]amino]-4-chlorobenzoate is CCCCNc1ccc(C(=O)Nc2cc(C(=O)OC)ccc2Cl)nc1.
What is the InChIKey of methyl 3-[[5-(butylamino)pyridine-2-carbonyl]amino]-4-chlorobenzoate?
The InChIKey is XWZJXZWSGXWLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3/c1-3-4-9-20-13-6-8-15(21-11-13)17(23)22-16-10-12(18(24)25-2)5-7-14(16)19/h5-8,10-11,20H,3-4,9H2,1-2H3,(H,22,23).
What are the key properties of methyl 3-[[5-(butylamino)pyridine-2-carbonyl]amino]-4-chlorobenzoate?
methyl 3-[[5-(butylamino)pyridine-2-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-2-carbonyl]amino]-4-chlorobenzoate is sourced from PubChem (CID 109180960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).