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

C23H22ClN3O3 — CID 24661051

IUPAC4-chloro-N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-nitrobenzamide
SMILESCN(C)Cc1ccc(-c2ccccc2CNC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H22ClN3O3/c1-26(2)15-16-7-9-17(10-8-16)20-6-4-3-5-18(20)14-25-23(28)21-12-11-19(24)13-22(21)27(29)30/h3-13H,14-15H2,1-2H3,(H,25,28)
InChIKeyMLMLQDOXURWPKO-UHFFFAOYSA-N
MW423.90 g/mol
LogP4.91
Rot. Bonds7

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

4-chloro-N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-nitrobenzamide (PubChem CID 24661051) has the molecular formula C23H22ClN3O3 and a molecular weight of 423.90 g/mol. Its IUPAC name is 4-chloro-N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-nitrobenzamide
PubChem CID24661051
Molecular FormulaC23H22ClN3O3
Molecular Weight423.90 g/mol
Exact Mass423.13
IUPAC Name4-chloro-N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-nitrobenzamide
SMILESCN(C)Cc1ccc(-c2ccccc2CNC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H22ClN3O3/c1-26(2)15-16-7-9-17(10-8-16)20-6-4-3-5-18(20)14-25-23(28)21-12-11-19(24)13-22(21)27(29)30/h3-13H,14-15H2,1-2H3,(H,25,28)
InChIKeyMLMLQDOXURWPKO-UHFFFAOYSA-N
XLogP4.91
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 54.91
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

5-chloro-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-nitrobenzamide
CID 9069339
N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-(methylamino)-5-nitrobenzamide
CID 55549057
2-chloro-N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-5-methylsulfanylbenzamide
CID 24661064
N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-methoxybenzamide
CID 24661049
N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]pyridine-2-carboxamide
CID 47021287
N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-oxo-1H-pyridine-3-carboxamide
CID 55549176
4-chloro-N-[(3-fluoro-4-methylphenyl)methyl]-2-nitrobenzamide
CID 25316318
N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 24661038
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-4-chloro-2-nitrobenzamide
CID 46508773
4-chloro-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-2-nitrobenzamide
CID 38122888
4-chloro-N-(3-methyl-2-oxobutyl)-2-nitrobenzamide
CID 64996640
4-chloro-N-(2,6-diethylphenyl)-2-nitrobenzamide
CID 3319431

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-nitrobenzamide?
The IUPAC name of 4-chloro-N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-nitrobenzamide (CID 24661051) is 4-chloro-N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-nitrobenzamide is CN(C)Cc1ccc(-c2ccccc2CNC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-chloro-N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-nitrobenzamide?
The InChIKey is MLMLQDOXURWPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3/c1-26(2)15-16-7-9-17(10-8-16)20-6-4-3-5-18(20)14-25-23(28)21-12-11-19(24)13-22(21)27(29)30/h3-13H,14-15H2,1-2H3,(H,25,28).
What are the key properties of 4-chloro-N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-nitrobenzamide?
4-chloro-N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-nitrobenzamide has a molecular weight of 423.90 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-nitrobenzamide is sourced from PubChem (CID 24661051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).