N-[3-chloro-2-(dimethylamino)phenyl]-3-(2-nitroanilino)propanamide

C17H19ClN4O3 — CID 55766229

IUPACN-[3-chloro-2-(dimethylamino)phenyl]-3-(2-nitroanilino)propanamide
SMILESCN(C)c1c(Cl)cccc1NC(=O)CCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H19ClN4O3/c1-21(2)17-12(18)6-5-8-14(17)20-16(23)10-11-19-13-7-3-4-9-15(13)22(24)25/h3-9,19H,10-11H2,1-2H3,(H,20,23)
InChIKeyUTHLKECRPOUMRR-UHFFFAOYSA-N
MW362.82 g/mol
LogP3.75
Rot. Bonds7

About N-[3-chloro-2-(dimethylamino)phenyl]-3-(2-nitroanilino)propanamide

N-[3-chloro-2-(dimethylamino)phenyl]-3-(2-nitroanilino)propanamide (PubChem CID 55766229) has the molecular formula C17H19ClN4O3 and a molecular weight of 362.82 g/mol. Its IUPAC name is N-[3-chloro-2-(dimethylamino)phenyl]-3-(2-nitroanilino)propanamide.

Molecular Properties

Compound NameN-[3-chloro-2-(dimethylamino)phenyl]-3-(2-nitroanilino)propanamide
PubChem CID55766229
Molecular FormulaC17H19ClN4O3
Molecular Weight362.82 g/mol
Exact Mass362.11
IUPAC NameN-[3-chloro-2-(dimethylamino)phenyl]-3-(2-nitroanilino)propanamide
SMILESCN(C)c1c(Cl)cccc1NC(=O)CCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H19ClN4O3/c1-21(2)17-12(18)6-5-8-14(17)20-16(23)10-11-19-13-7-3-4-9-15(13)22(24)25/h3-9,19H,10-11H2,1-2H3,(H,20,23)
InChIKeyUTHLKECRPOUMRR-UHFFFAOYSA-N
XLogP3.75
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-chloro-2-(dimethylamino)phenyl]-3-(propan-2-ylamino)propanamide
CID 60853978
N-(5-fluoro-2-methylphenyl)-3-(2-nitroanilino)propanamide
CID 16962362
[2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-nitroanilino)propanoate
CID 55517665
3-chloro-N-(2-nitrophenyl)propanamide
CID 4318991
6-[3-chloro-2-(dimethylamino)anilino]-6-oxohexanoic acid
CID 60940353
N-(2-bromo-4-methylphenyl)-3-(2-nitroanilino)propanamide
CID 16797523
ethyl N-[3-[3-chloro-2-(dimethylamino)anilino]-3-oxopropyl]carbamate
CID 60558000
N-(3-bromophenyl)-3-(2-nitroanilino)propanamide
CID 16620730
N-[3-chloro-2-(dimethylamino)phenyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 46458024
N-(3,5-dimethoxyphenyl)-3-(2-nitroanilino)propanamide
CID 16962807
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-(2-nitroanilino)propanamide
CID 51328296
N-[2-methyl-5-(propanoylamino)phenyl]-3-(2-nitroanilino)propanamide
CID 46478294

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-2-(dimethylamino)phenyl]-3-(2-nitroanilino)propanamide?
The IUPAC name of N-[3-chloro-2-(dimethylamino)phenyl]-3-(2-nitroanilino)propanamide (CID 55766229) is N-[3-chloro-2-(dimethylamino)phenyl]-3-(2-nitroanilino)propanamide.
What is the SMILES notation for N-[3-chloro-2-(dimethylamino)phenyl]-3-(2-nitroanilino)propanamide?
The canonical SMILES for N-[3-chloro-2-(dimethylamino)phenyl]-3-(2-nitroanilino)propanamide is CN(C)c1c(Cl)cccc1NC(=O)CCNc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[3-chloro-2-(dimethylamino)phenyl]-3-(2-nitroanilino)propanamide?
The InChIKey is UTHLKECRPOUMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O3/c1-21(2)17-12(18)6-5-8-14(17)20-16(23)10-11-19-13-7-3-4-9-15(13)22(24)25/h3-9,19H,10-11H2,1-2H3,(H,20,23).
What are the key properties of N-[3-chloro-2-(dimethylamino)phenyl]-3-(2-nitroanilino)propanamide?
N-[3-chloro-2-(dimethylamino)phenyl]-3-(2-nitroanilino)propanamide has a molecular weight of 362.82 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-2-(dimethylamino)phenyl]-3-(2-nitroanilino)propanamide is sourced from PubChem (CID 55766229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).