2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-5-nitrobenzamide

C17H18ClN3O3 — CID 78801742

IUPAC2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-5-nitrobenzamide
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C17H18ClN3O3/c1-19(2)13-6-4-12(5-7-13)11-20(3)17(22)15-10-14(21(23)24)8-9-16(15)18/h4-10H,11H2,1-3H3
InChIKeyKJUCNRXICDTUQC-UHFFFAOYSA-N
MW347.80 g/mol
LogP3.59
Rot. Bonds5

About 2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-5-nitrobenzamide

2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-5-nitrobenzamide (PubChem CID 78801742) has the molecular formula C17H18ClN3O3 and a molecular weight of 347.80 g/mol. Its IUPAC name is 2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-5-nitrobenzamide
PubChem CID78801742
Molecular FormulaC17H18ClN3O3
Molecular Weight347.80 g/mol
Exact Mass347.10
IUPAC Name2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-5-nitrobenzamide
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C17H18ClN3O3/c1-19(2)13-6-4-12(5-7-13)11-20(3)17(22)15-10-14(21(23)24)8-9-16(15)18/h4-10H,11H2,1-3H3
InChIKeyKJUCNRXICDTUQC-UHFFFAOYSA-N
XLogP3.59
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-chloro-N-methyl-5-nitro-N-(pyridin-4-ylmethyl)benzamide
CID 43564505
2-chloro-N-methyl-5-nitro-N-(thiophen-3-ylmethyl)benzamide
CID 43396643
2-chloro-N-ethyl-N-methyl-5-nitrobenzamide
CID 43243488
2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-nitrobenzamide
CID 27677741
N-[(6-chloro-3-pyridinyl)methyl]-2-iodo-N-methyl-5-nitrobenzamide
CID 78872418
2-chloro-N-[4-(dimethylamino)phenyl]-5-nitrobenzamide
CID 874261
2,4-dichloro-5-fluoro-N-methyl-N-[(3-nitrophenyl)methyl]benzamide
CID 46404947
2-chloro-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methyl-4-nitrobenzamide
CID 8857208
N-benzyl-2-fluoro-N-methyl-5-nitrobenzamide
CID 43377488
2-chloro-N-methyl-N-[(2-methylcyclopropyl)methyl]-5-nitrobenzamide
CID 63865891
N-[(2-chloro-5-nitrophenyl)methyl]-N,2-dimethyl-3,5-dinitrobenzamide
CID 78825891
N-[(2-chloro-5-nitrophenyl)methyl]-N,5-dimethylfuran-2-carboxamide
CID 51298848

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-5-nitrobenzamide (CID 78801742) is 2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-5-nitrobenzamide is CN(Cc1ccc(N(C)C)cc1)C(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-5-nitrobenzamide?
The InChIKey is KJUCNRXICDTUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3/c1-19(2)13-6-4-12(5-7-13)11-20(3)17(22)15-10-14(21(23)24)8-9-16(15)18/h4-10H,11H2,1-3H3.
What are the key properties of 2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-5-nitrobenzamide?
2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-5-nitrobenzamide has a molecular weight of 347.80 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-5-nitrobenzamide is sourced from PubChem (CID 78801742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).