4-chloro-N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-nitrobenzamide

C19H23ClN4O3 — CID 43956043

IUPAC4-chloro-N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-nitrobenzamide
SMILESCN(C)c1ccc(C(CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)N(C)C)cc1
InChIInChI=1S/C19H23ClN4O3/c1-22(2)15-8-5-13(6-9-15)18(23(3)4)12-21-19(25)14-7-10-16(20)17(11-14)24(26)27/h5-11,18H,12H2,1-4H3,(H,21,25)
InChIKeyZCKCQAGIGXRDQT-UHFFFAOYSA-N
MW390.87 g/mol
LogP3.35
Rot. Bonds7

About 4-chloro-N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-nitrobenzamide

4-chloro-N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-nitrobenzamide (PubChem CID 43956043) has the molecular formula C19H23ClN4O3 and a molecular weight of 390.87 g/mol. Its IUPAC name is 4-chloro-N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-nitrobenzamide
PubChem CID43956043
Molecular FormulaC19H23ClN4O3
Molecular Weight390.87 g/mol
Exact Mass390.15
IUPAC Name4-chloro-N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-nitrobenzamide
SMILESCN(C)c1ccc(C(CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)N(C)C)cc1
InChIInChI=1S/C19H23ClN4O3/c1-22(2)15-8-5-13(6-9-15)18(23(3)4)12-21-19(25)14-7-10-16(20)17(11-14)24(26)27/h5-11,18H,12H2,1-4H3,(H,21,25)
InChIKeyZCKCQAGIGXRDQT-UHFFFAOYSA-N
XLogP3.35
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', '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

5-chloro-N-[(2R)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-2-nitrobenzamide
CID 7495818
5-chloro-N-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-2-nitrobenzamide
CID 7495816
4-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-3-nitrobenzamide
CID 16889873
4-chloro-N-[4-(dimethylamino)phenyl]-3-nitrobenzamide
CID 874387
N-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-4-methylbenzamide
CID 7496074
N-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-methyl-4-nitrobenzamide
CID 41453630
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-hydroxy-4-nitrobenzamide
CID 24640224
[(1S)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-phenylethyl]-diethylazanium
CID 8798525
4-chloro-N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-3-nitrobenzamide
CID 90536447
N-[(2R)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3,4-diethoxybenzamide
CID 7495926
[(1R)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-(4-ethylphenyl)ethyl]-dimethylazanium
CID 8796362
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-nitrobenzamide
CID 7496286

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-nitrobenzamide (CID 43956043) is 4-chloro-N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-nitrobenzamide is CN(C)c1ccc(C(CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)N(C)C)cc1.
What is the InChIKey of 4-chloro-N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-nitrobenzamide?
The InChIKey is ZCKCQAGIGXRDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O3/c1-22(2)15-8-5-13(6-9-15)18(23(3)4)12-21-19(25)14-7-10-16(20)17(11-14)24(26)27/h5-11,18H,12H2,1-4H3,(H,21,25).
What are the key properties of 4-chloro-N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-nitrobenzamide?
4-chloro-N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-nitrobenzamide has a molecular weight of 390.87 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-nitrobenzamide is sourced from PubChem (CID 43956043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).