4-chloro-N-[(2S)-2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-nitrobenzamide

C19H21Cl2N3O3 — CID 39521017

IUPAC4-chloro-N-[(2S)-2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-nitrobenzamide
SMILESCCN(CC)[C@H](CNC(=O)c1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1Cl
InChIInChI=1S/C19H21Cl2N3O3/c1-3-23(4-2)18(14-7-5-6-8-16(14)21)12-22-19(25)15-10-9-13(20)11-17(15)24(26)27/h5-11,18H,3-4,12H2,1-2H3,(H,22,25)/t18-/m1/s1
InChIKeyWKDMMPHZJQRSCW-GOSISDBHSA-N
MW410.30 g/mol
LogP4.71
Rot. Bonds8

About 4-chloro-N-[(2S)-2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-nitrobenzamide

4-chloro-N-[(2S)-2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-nitrobenzamide (PubChem CID 39521017) has the molecular formula C19H21Cl2N3O3 and a molecular weight of 410.30 g/mol. Its IUPAC name is 4-chloro-N-[(2S)-2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[(2S)-2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-nitrobenzamide
PubChem CID39521017
Molecular FormulaC19H21Cl2N3O3
Molecular Weight410.30 g/mol
Exact Mass409.10
IUPAC Name4-chloro-N-[(2S)-2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-nitrobenzamide
SMILESCCN(CC)[C@H](CNC(=O)c1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1Cl
InChIInChI=1S/C19H21Cl2N3O3/c1-3-23(4-2)18(14-7-5-6-8-16(14)21)12-22-19(25)15-10-9-13(20)11-17(15)24(26)27/h5-11,18H,3-4,12H2,1-2H3,(H,22,25)/t18-/m1/s1
InChIKeyWKDMMPHZJQRSCW-GOSISDBHSA-N
XLogP4.71
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.30
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-chloro-N-[(2R)-2-(2-chlorophenyl)-2-(diethylamino)ethyl]-4-nitrobenzamide
CID 8782247
4-chloro-N-[2-(diethylamino)-3-methylbutyl]-2-nitrobenzamide
CID 43074952
3-chloro-N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]benzamide
CID 18280256
N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-nitrobenzamide
CID 42910730
N-[1-[[2-(2-chlorophenyl)-2-(diethylamino)ethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 112763889
4-chloro-N-[2-methyl-3-(methylamino)propyl]-2-nitrobenzamide
CID 81479371
N-[(2R)-2-(2-chlorophenyl)-2-(diethylamino)ethyl]butanamide
CID 34948840
4-chloro-N-[2-(ethylamino)-2-oxoethyl]-2-nitrobenzamide
CID 9224325
4-chloro-N-(3-methyl-2-oxobutyl)-2-nitrobenzamide
CID 64996640
N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3,4-dimethoxybenzamide
CID 18161543
methyl 2-bromo-3-[(4-chloro-2-nitrobenzoyl)amino]propanoate
CID 103492644
N-[(2S)-2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2H-triazole-4-carboxamide
CID 51595080

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S)-2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-nitrobenzamide?
The IUPAC name of 4-chloro-N-[(2S)-2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-nitrobenzamide (CID 39521017) is 4-chloro-N-[(2S)-2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[(2S)-2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[(2S)-2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-nitrobenzamide is CCN(CC)[C@H](CNC(=O)c1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1Cl.
What is the InChIKey of 4-chloro-N-[(2S)-2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-nitrobenzamide?
The InChIKey is WKDMMPHZJQRSCW-GOSISDBHSA-N. The full InChI is InChI=1S/C19H21Cl2N3O3/c1-3-23(4-2)18(14-7-5-6-8-16(14)21)12-22-19(25)15-10-9-13(20)11-17(15)24(26)27/h5-11,18H,3-4,12H2,1-2H3,(H,22,25)/t18-/m1/s1.
What are the key properties of 4-chloro-N-[(2S)-2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-nitrobenzamide?
4-chloro-N-[(2S)-2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-nitrobenzamide has a molecular weight of 410.30 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2S)-2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-nitrobenzamide is sourced from PubChem (CID 39521017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).