2-(butylamino)-4-[4-(diethylamino)-2-methylanilino]-4-oxobutanoic acid

C19H31N3O3 — CID 66491410

IUPAC2-(butylamino)-4-[4-(diethylamino)-2-methylanilino]-4-oxobutanoic acid
SMILESCCCCNC(CC(=O)Nc1ccc(N(CC)CC)cc1C)C(=O)O
InChIInChI=1S/C19H31N3O3/c1-5-8-11-20-17(19(24)25)13-18(23)21-16-10-9-15(12-14(16)4)22(6-2)7-3/h9-10,12,17,20H,5-8,11,13H2,1-4H3,(H,21,23)(H,24,25)
InChIKeyCCCNEEXSRRQSJF-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.01
Rot. Bonds11

About 2-(butylamino)-4-[4-(diethylamino)-2-methylanilino]-4-oxobutanoic acid

2-(butylamino)-4-[4-(diethylamino)-2-methylanilino]-4-oxobutanoic acid (PubChem CID 66491410) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is 2-(butylamino)-4-[4-(diethylamino)-2-methylanilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(butylamino)-4-[4-(diethylamino)-2-methylanilino]-4-oxobutanoic acid
PubChem CID66491410
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC Name2-(butylamino)-4-[4-(diethylamino)-2-methylanilino]-4-oxobutanoic acid
SMILESCCCCNC(CC(=O)Nc1ccc(N(CC)CC)cc1C)C(=O)O
InChIInChI=1S/C19H31N3O3/c1-5-8-11-20-17(19(24)25)13-18(23)21-16-10-9-15(12-14(16)4)22(6-2)7-3/h9-10,12,17,20H,5-8,11,13H2,1-4H3,(H,21,23)(H,24,25)
InChIKeyCCCNEEXSRRQSJF-UHFFFAOYSA-N
XLogP3.01
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-(diethylamino)-2-methylphenyl]butanamide
CID 837078
N-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]pentanamide
CID 113001639
4-(2,4-difluoroanilino)-4-oxo-2-(pentylamino)butanoic acid
CID 18581119
2-(butylamino)-4-(2-hydroxyanilino)-4-oxobutanoic acid
CID 18858413
(2R)-2-(6-aminohexylamino)-4-(2,4-dimethylanilino)-4-oxobutanoic acid
CID 7591589
N-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]-3-methylbutanamide
CID 113001640
1-[4-(diethylamino)-2-methylphenyl]-3-dodecylurea
CID 20826590
4-amino-N-[4-(diethylamino)-2-methylphenyl]butanamide
CID 22692306
N-[4-(diethylamino)-2-methylphenyl]-3-(1-phenylethylamino)propanamide
CID 109020375
N-[4-(diethylamino)-2-methylphenyl]-N',N'-diethylpropanediamide
CID 108951161
(2R)-2-(hexylamino)-4-(2-hydroxy-5-methylanilino)-4-oxobutanoic acid
CID 41397718
4-oxo-2-(pentylamino)-4-(2,4,6-trimethylanilino)butanoic acid
CID 16800068

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-4-[4-(diethylamino)-2-methylanilino]-4-oxobutanoic acid?
The IUPAC name of 2-(butylamino)-4-[4-(diethylamino)-2-methylanilino]-4-oxobutanoic acid (CID 66491410) is 2-(butylamino)-4-[4-(diethylamino)-2-methylanilino]-4-oxobutanoic acid.
What is the SMILES notation for 2-(butylamino)-4-[4-(diethylamino)-2-methylanilino]-4-oxobutanoic acid?
The canonical SMILES for 2-(butylamino)-4-[4-(diethylamino)-2-methylanilino]-4-oxobutanoic acid is CCCCNC(CC(=O)Nc1ccc(N(CC)CC)cc1C)C(=O)O.
What is the InChIKey of 2-(butylamino)-4-[4-(diethylamino)-2-methylanilino]-4-oxobutanoic acid?
The InChIKey is CCCNEEXSRRQSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-5-8-11-20-17(19(24)25)13-18(23)21-16-10-9-15(12-14(16)4)22(6-2)7-3/h9-10,12,17,20H,5-8,11,13H2,1-4H3,(H,21,23)(H,24,25).
What are the key properties of 2-(butylamino)-4-[4-(diethylamino)-2-methylanilino]-4-oxobutanoic acid?
2-(butylamino)-4-[4-(diethylamino)-2-methylanilino]-4-oxobutanoic acid has a molecular weight of 349.48 g/mol, XLogP of 3.01, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-4-[4-(diethylamino)-2-methylanilino]-4-oxobutanoic acid is sourced from PubChem (CID 66491410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).