4-(2-chloro-5-nitroanilino)-2-(dodecylamino)-4-oxobutanoic acid

C22H34ClN3O5 — CID 18858500

IUPAC4-(2-chloro-5-nitroanilino)-2-(dodecylamino)-4-oxobutanoic acid
SMILESCCCCCCCCCCCCNC(CC(=O)Nc1cc([N+](=O)[O-])ccc1Cl)C(=O)O
InChIInChI=1S/C22H34ClN3O5/c1-2-3-4-5-6-7-8-9-10-11-14-24-20(22(28)29)16-21(27)25-19-15-17(26(30)31)12-13-18(19)23/h12-13,15,20,24H,2-11,14,16H2,1H3,(H,25,27)(H,28,29)
InChIKeyZBEHJZRXDXSNMI-UHFFFAOYSA-N
MW455.98 g/mol
LogP5.54
Rot. Bonds17

About 4-(2-chloro-5-nitroanilino)-2-(dodecylamino)-4-oxobutanoic acid

4-(2-chloro-5-nitroanilino)-2-(dodecylamino)-4-oxobutanoic acid (PubChem CID 18858500) has the molecular formula C22H34ClN3O5 and a molecular weight of 455.98 g/mol. Its IUPAC name is 4-(2-chloro-5-nitroanilino)-2-(dodecylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-chloro-5-nitroanilino)-2-(dodecylamino)-4-oxobutanoic acid
PubChem CID18858500
Molecular FormulaC22H34ClN3O5
Molecular Weight455.98 g/mol
Exact Mass455.22
IUPAC Name4-(2-chloro-5-nitroanilino)-2-(dodecylamino)-4-oxobutanoic acid
SMILESCCCCCCCCCCCCNC(CC(=O)Nc1cc([N+](=O)[O-])ccc1Cl)C(=O)O
InChIInChI=1S/C22H34ClN3O5/c1-2-3-4-5-6-7-8-9-10-11-14-24-20(22(28)29)16-21(27)25-19-15-17(26(30)31)12-13-18(19)23/h12-13,15,20,24H,2-11,14,16H2,1H3,(H,25,27)(H,28,29)
InChIKeyZBEHJZRXDXSNMI-UHFFFAOYSA-N
XLogP5.54
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.98
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

Analyze 4-(2-chloro-5-nitroanilino)-2-(dodecylamino)-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-chloro-5-nitroanilino)-4-oxo-2-(propylamino)butanoic acid
CID 18858481
2-(hexylamino)-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid
CID 18858519
4-(2-chloro-5-nitroanilino)-2-(2-hydroxypropylamino)-4-oxobutanoic acid
CID 18858499
2-(hexylamino)-4-(2-nitroanilino)-4-oxobutanoic acid
CID 18858447
(2R)-2-(3-methoxypropylamino)-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid
CID 40500047
(2S)-2-[[(2S)-2-ethylhexyl]amino]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid
CID 7592033
N-(2-chloro-5-nitrophenyl)propanamide
CID 4280315
(2S)-2-[(2-chloro-5-nitrophenyl)carbamoylamino]pentanoic acid
CID 107566662
4-(2-amino-5-nitroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 66491276
4-(4-ethoxy-2-nitroanilino)-4-oxo-2-(pentylamino)butanoic acid
CID 18886242
N-[(2-chloro-5-nitrophenyl)carbamothioyl]dodecanamide
CID 3265866
3-(2-chloro-5-nitroanilino)-3-oxopropanoic acid
CID 62231127

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-nitroanilino)-2-(dodecylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(2-chloro-5-nitroanilino)-2-(dodecylamino)-4-oxobutanoic acid (CID 18858500) is 4-(2-chloro-5-nitroanilino)-2-(dodecylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-chloro-5-nitroanilino)-2-(dodecylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(2-chloro-5-nitroanilino)-2-(dodecylamino)-4-oxobutanoic acid is CCCCCCCCCCCCNC(CC(=O)Nc1cc([N+](=O)[O-])ccc1Cl)C(=O)O.
What is the InChIKey of 4-(2-chloro-5-nitroanilino)-2-(dodecylamino)-4-oxobutanoic acid?
The InChIKey is ZBEHJZRXDXSNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34ClN3O5/c1-2-3-4-5-6-7-8-9-10-11-14-24-20(22(28)29)16-21(27)25-19-15-17(26(30)31)12-13-18(19)23/h12-13,15,20,24H,2-11,14,16H2,1H3,(H,25,27)(H,28,29).
What are the key properties of 4-(2-chloro-5-nitroanilino)-2-(dodecylamino)-4-oxobutanoic acid?
4-(2-chloro-5-nitroanilino)-2-(dodecylamino)-4-oxobutanoic acid has a molecular weight of 455.98 g/mol, XLogP of 5.54, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-nitroanilino)-2-(dodecylamino)-4-oxobutanoic acid is sourced from PubChem (CID 18858500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).