4-[[5-(N-methylanilino)-2-pyridinyl]amino]-4-oxobutanoic acid

C16H17N3O3 — CID 39187725

IUPAC4-[[5-(N-methylanilino)-2-pyridinyl]amino]-4-oxobutanoic acid
SMILESCN(c1ccccc1)c1ccc(NC(=O)CCC(=O)O)nc1
InChIInChI=1S/C16H17N3O3/c1-19(12-5-3-2-4-6-12)13-7-8-14(17-11-13)18-15(20)9-10-16(21)22/h2-8,11H,9-10H2,1H3,(H,21,22)(H,17,18,20)
InChIKeyNQCIYNVUOGWUAT-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.65
Rot. Bonds6

About 4-[[5-(N-methylanilino)-2-pyridinyl]amino]-4-oxobutanoic acid

4-[[5-(N-methylanilino)-2-pyridinyl]amino]-4-oxobutanoic acid (PubChem CID 39187725) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 4-[[5-(N-methylanilino)-2-pyridinyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[5-(N-methylanilino)-2-pyridinyl]amino]-4-oxobutanoic acid
PubChem CID39187725
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name4-[[5-(N-methylanilino)-2-pyridinyl]amino]-4-oxobutanoic acid
SMILESCN(c1ccccc1)c1ccc(NC(=O)CCC(=O)O)nc1
InChIInChI=1S/C16H17N3O3/c1-19(12-5-3-2-4-6-12)13-7-8-14(17-11-13)18-15(20)9-10-16(21)22/h2-8,11H,9-10H2,1H3,(H,21,22)(H,17,18,20)
InChIKeyNQCIYNVUOGWUAT-UHFFFAOYSA-N
XLogP2.65
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-(N-methylanilino)-2-pyridinyl]-3-phenoxypropanamide
CID 113031674
N-[5-(N-methylanilino)-2-pyridinyl]pentanamide
CID 113031639
2-(3-fluorophenyl)-N-[5-(N-methylanilino)-2-pyridinyl]acetamide
CID 113031689
1-[5-(N-methylanilino)-2-pyridinyl]-3-propan-2-ylurea
CID 113031703
4-[[5-[3-(dimethylamino)propylamino]-2-pyridinyl]amino]-4-oxobutanoic acid
CID 39187475
N-[4-(N-methylanilino)phenyl]butanamide
CID 112986076
3-amino-N-[5-[bis(2-methoxyethyl)amino]-2-pyridinyl]propanamide
CID 82034874
4-[[5-(3-methoxypropylamino)-2-pyridinyl]amino]-4-oxobutanoic acid
CID 39187377
N-(5-methyl-2-pyridinyl)-4-oxo-4-phenylbutanamide
CID 35022311
tert-butyl N-[2-[3-[[5-(dimethylamino)-2-pyridinyl]amino]-3-oxopropyl]phenyl]carbamate
CID 100737817
N-[5-[benzyl(methyl)amino]-2-pyridinyl]-2-(4-methoxyphenyl)acetamide
CID 113026912
N-[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]benzamide
CID 175915827

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(N-methylanilino)-2-pyridinyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[5-(N-methylanilino)-2-pyridinyl]amino]-4-oxobutanoic acid (CID 39187725) is 4-[[5-(N-methylanilino)-2-pyridinyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[5-(N-methylanilino)-2-pyridinyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[5-(N-methylanilino)-2-pyridinyl]amino]-4-oxobutanoic acid is CN(c1ccccc1)c1ccc(NC(=O)CCC(=O)O)nc1.
What is the InChIKey of 4-[[5-(N-methylanilino)-2-pyridinyl]amino]-4-oxobutanoic acid?
The InChIKey is NQCIYNVUOGWUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-19(12-5-3-2-4-6-12)13-7-8-14(17-11-13)18-15(20)9-10-16(21)22/h2-8,11H,9-10H2,1H3,(H,21,22)(H,17,18,20).
What are the key properties of 4-[[5-(N-methylanilino)-2-pyridinyl]amino]-4-oxobutanoic acid?
4-[[5-(N-methylanilino)-2-pyridinyl]amino]-4-oxobutanoic acid has a molecular weight of 299.33 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(N-methylanilino)-2-pyridinyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 39187725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).