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

C16H16ClN3O3 — CID 27677741

IUPAC2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-nitrobenzamide
SMILESCN(C)c1ccc(CNC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C16H16ClN3O3/c1-19(2)12-5-3-11(4-6-12)10-18-16(21)14-8-7-13(20(22)23)9-15(14)17/h3-9H,10H2,1-2H3,(H,18,21)
InChIKeyJUUIKNSCTUBFOY-UHFFFAOYSA-N
MW333.78 g/mol
LogP3.24
Rot. Bonds5

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

2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-nitrobenzamide (PubChem CID 27677741) has the molecular formula C16H16ClN3O3 and a molecular weight of 333.78 g/mol. Its IUPAC name is 2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-nitrobenzamide
PubChem CID27677741
Molecular FormulaC16H16ClN3O3
Molecular Weight333.78 g/mol
Exact Mass333.09
IUPAC Name2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-nitrobenzamide
SMILESCN(C)c1ccc(CNC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C16H16ClN3O3/c1-19(2)12-5-3-11(4-6-12)10-18-16(21)14-8-7-13(20(22)23)9-15(14)17/h3-9H,10H2,1-2H3,(H,18,21)
InChIKeyJUUIKNSCTUBFOY-UHFFFAOYSA-N
XLogP3.24
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

2-chloro-4-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 8532984
2,4-dichloro-N-[(4-nitrophenyl)methyl]benzamide
CID 51289387
[(1R)-2-[(2-chloro-4-nitrobenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7496069
5-[(2-chloro-4-nitrobenzoyl)amino]-2-(dimethylamino)-N-[(4-fluorophenyl)methyl]benzamide
CID 42747594
2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-5-nitrobenzamide
CID 78801742
2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-4-nitrobenzamide
CID 7496507
2-chloro-N-[(6-methoxy-3-pyridinyl)methyl]-4-nitrobenzamide
CID 51316838
2-chloro-4-nitro-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
CID 17486644
2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-nitrobenzamide
CID 7496508
2-chloro-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-4-nitrobenzamide
CID 122354201
2-chloro-N-[(2-hydroxyphenyl)methyl]-4-nitrobenzamide
CID 115598875
2-chloro-N-[2-[ethyl(methyl)amino]-2-oxoethyl]-4-nitrobenzamide
CID 104928075

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-nitrobenzamide (CID 27677741) is 2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-nitrobenzamide is CN(C)c1ccc(CNC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1.
What is the InChIKey of 2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-nitrobenzamide?
The InChIKey is JUUIKNSCTUBFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O3/c1-19(2)12-5-3-11(4-6-12)10-18-16(21)14-8-7-13(20(22)23)9-15(14)17/h3-9H,10H2,1-2H3,(H,18,21).
What are the key properties of 2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-nitrobenzamide?
2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-nitrobenzamide has a molecular weight of 333.78 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-nitrobenzamide is sourced from PubChem (CID 27677741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).