2-[3-(dimethylamino)propylamino]-4-(3-nitroanilino)-4-oxobutanoic acid

C15H22N4O5 — CID 4860884

IUPAC2-[3-(dimethylamino)propylamino]-4-(3-nitroanilino)-4-oxobutanoic acid
SMILESCN(C)CCCNC(CC(=O)Nc1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C15H22N4O5/c1-18(2)8-4-7-16-13(15(21)22)10-14(20)17-11-5-3-6-12(9-11)19(23)24/h3,5-6,9,13,16H,4,7-8,10H2,1-2H3,(H,17,20)(H,21,22)
InChIKeyDSKLWVLQBRMYOB-UHFFFAOYSA-N
MW338.36 g/mol
LogP0.92
Rot. Bonds10

About 2-[3-(dimethylamino)propylamino]-4-(3-nitroanilino)-4-oxobutanoic acid

2-[3-(dimethylamino)propylamino]-4-(3-nitroanilino)-4-oxobutanoic acid (PubChem CID 4860884) has the molecular formula C15H22N4O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propylamino]-4-(3-nitroanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-[3-(dimethylamino)propylamino]-4-(3-nitroanilino)-4-oxobutanoic acid
PubChem CID4860884
Molecular FormulaC15H22N4O5
Molecular Weight338.36 g/mol
Exact Mass338.16
IUPAC Name2-[3-(dimethylamino)propylamino]-4-(3-nitroanilino)-4-oxobutanoic acid
SMILESCN(C)CCCNC(CC(=O)Nc1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C15H22N4O5/c1-18(2)8-4-7-16-13(15(21)22)10-14(20)17-11-5-3-6-12(9-11)19(23)24/h3,5-6,9,13,16H,4,7-8,10H2,1-2H3,(H,17,20)(H,21,22)
InChIKeyDSKLWVLQBRMYOB-UHFFFAOYSA-N
XLogP0.92
TPSA124.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(3-methylbutylamino)-4-(3-nitroanilino)-4-oxobutanoic acid
CID 2206631
(2R)-4-(3-nitroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 40517829
(2R)-2-(2-morpholin-4-ylethylamino)-4-(3-nitroanilino)-4-oxobutanoic acid
CID 7166204
3-methyl-N-(3-nitrophenyl)butanamide
CID 4312967
4-(4-amino-3-nitroanilino)-2-(butylamino)-4-oxobutanoic acid
CID 66491297
3-amino-N-(3-nitrophenyl)butanamide;hydrochloride
CID 119670764
(2R)-4-(3-fluoroanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 7592493
N-(3-nitrophenyl)-3-(propan-2-ylamino)propanamide
CID 60716474
N',N'-dimethyl-N-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine
CID 43180684
2-(hexylamino)-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid
CID 18858519
2-iodo-N-(3-nitrophenyl)acetamide
CID 12611682
4-hydroxy-2-[(3-nitrophenyl)carbamoylamino]butanoic acid
CID 61244044

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propylamino]-4-(3-nitroanilino)-4-oxobutanoic acid?
The IUPAC name of 2-[3-(dimethylamino)propylamino]-4-(3-nitroanilino)-4-oxobutanoic acid (CID 4860884) is 2-[3-(dimethylamino)propylamino]-4-(3-nitroanilino)-4-oxobutanoic acid.
What is the SMILES notation for 2-[3-(dimethylamino)propylamino]-4-(3-nitroanilino)-4-oxobutanoic acid?
The canonical SMILES for 2-[3-(dimethylamino)propylamino]-4-(3-nitroanilino)-4-oxobutanoic acid is CN(C)CCCNC(CC(=O)Nc1cccc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 2-[3-(dimethylamino)propylamino]-4-(3-nitroanilino)-4-oxobutanoic acid?
The InChIKey is DSKLWVLQBRMYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O5/c1-18(2)8-4-7-16-13(15(21)22)10-14(20)17-11-5-3-6-12(9-11)19(23)24/h3,5-6,9,13,16H,4,7-8,10H2,1-2H3,(H,17,20)(H,21,22).
What are the key properties of 2-[3-(dimethylamino)propylamino]-4-(3-nitroanilino)-4-oxobutanoic acid?
2-[3-(dimethylamino)propylamino]-4-(3-nitroanilino)-4-oxobutanoic acid has a molecular weight of 338.36 g/mol, XLogP of 0.92, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propylamino]-4-(3-nitroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 4860884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).