methyl 4-[[5-(butanoylamino)-2-pyridinyl]amino]benzoate

C17H19N3O3 — CID 113020725

IUPACmethyl 4-[[5-(butanoylamino)-2-pyridinyl]amino]benzoate
SMILESCCCC(=O)Nc1ccc(Nc2ccc(C(=O)OC)cc2)nc1
InChIInChI=1S/C17H19N3O3/c1-3-4-16(21)20-14-9-10-15(18-11-14)19-13-7-5-12(6-8-13)17(22)23-2/h5-11H,3-4H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyDRDICBXDQOSCLN-UHFFFAOYSA-N
MW313.36 g/mol
LogP3.35
Rot. Bonds6

About methyl 4-[[5-(butanoylamino)-2-pyridinyl]amino]benzoate

methyl 4-[[5-(butanoylamino)-2-pyridinyl]amino]benzoate (PubChem CID 113020725) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is methyl 4-[[5-(butanoylamino)-2-pyridinyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-(butanoylamino)-2-pyridinyl]amino]benzoate
PubChem CID113020725
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Namemethyl 4-[[5-(butanoylamino)-2-pyridinyl]amino]benzoate
SMILESCCCC(=O)Nc1ccc(Nc2ccc(C(=O)OC)cc2)nc1
InChIInChI=1S/C17H19N3O3/c1-3-4-16(21)20-14-9-10-15(18-11-14)19-13-7-5-12(6-8-13)17(22)23-2/h5-11H,3-4H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyDRDICBXDQOSCLN-UHFFFAOYSA-N
XLogP3.35
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[6-(butanoylamino)pyridazin-3-yl]amino]benzoate
CID 113049458
methyl 4-[[5-(ethoxycarbonylamino)-2-pyridinyl]amino]benzoate
CID 113020771
N-[6-(3,4-dimethoxyanilino)-3-pyridinyl]butanamide
CID 113020075
N-[6-(3-methylanilino)-3-pyridinyl]butanamide
CID 113016196
N-[6-(2,3,4-trifluoroanilino)-3-pyridinyl]butanamide
CID 113023033
N-[6-(4-methoxyanilino)-3-pyridinyl]propanamide
CID 113019477
methyl 4-[[5-[(4-ethoxyphenyl)carbamoyl]-2-pyridinyl]amino]benzoate
CID 109164188
methyl 4-[[6-[(2-phenylacetyl)amino]-3-pyridinyl]amino]benzoate
CID 113035396
N-[6-(3-methoxypropylamino)-3-pyridinyl]butanamide
CID 113010443
N-[6-(pentanoylamino)-3-pyridinyl]pentanamide
CID 649725
N-[6-(2-hydroxyethylamino)-3-pyridinyl]butanamide
CID 28903424
N-[6-(4-fluoroanilino)-3-pyridinyl]propanamide
CID 113018289

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(butanoylamino)-2-pyridinyl]amino]benzoate?
The IUPAC name of methyl 4-[[5-(butanoylamino)-2-pyridinyl]amino]benzoate (CID 113020725) is methyl 4-[[5-(butanoylamino)-2-pyridinyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[5-(butanoylamino)-2-pyridinyl]amino]benzoate?
The canonical SMILES for methyl 4-[[5-(butanoylamino)-2-pyridinyl]amino]benzoate is CCCC(=O)Nc1ccc(Nc2ccc(C(=O)OC)cc2)nc1.
What is the InChIKey of methyl 4-[[5-(butanoylamino)-2-pyridinyl]amino]benzoate?
The InChIKey is DRDICBXDQOSCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-3-4-16(21)20-14-9-10-15(18-11-14)19-13-7-5-12(6-8-13)17(22)23-2/h5-11H,3-4H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of methyl 4-[[5-(butanoylamino)-2-pyridinyl]amino]benzoate?
methyl 4-[[5-(butanoylamino)-2-pyridinyl]amino]benzoate has a molecular weight of 313.36 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(butanoylamino)-2-pyridinyl]amino]benzoate is sourced from PubChem (CID 113020725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).