N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-nitrobenzamide

C22H27N3O3 — CID 52719201

IUPACN-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-nitrobenzamide
SMILESCN(Cc1ccccc1CNC(=O)c1ccccc1[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/C22H27N3O3/c1-24(19-11-3-2-4-12-19)16-18-10-6-5-9-17(18)15-23-22(26)20-13-7-8-14-21(20)25(27)28/h5-10,13-14,19H,2-4,11-12,15-16H2,1H3,(H,23,26)
InChIKeyBRYQCKODSGAYIY-UHFFFAOYSA-N
MW381.48 g/mol
LogP4.29
Rot. Bonds7

About N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-nitrobenzamide

N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-nitrobenzamide (PubChem CID 52719201) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-nitrobenzamide
PubChem CID52719201
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC NameN-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-nitrobenzamide
SMILESCN(Cc1ccccc1CNC(=O)c1ccccc1[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/C22H27N3O3/c1-24(19-11-3-2-4-12-19)16-18-10-6-5-9-17(18)15-23-22(26)20-13-7-8-14-21(20)25(27)28/h5-10,13-14,19H,2-4,11-12,15-16H2,1H3,(H,23,26)
InChIKeyBRYQCKODSGAYIY-UHFFFAOYSA-N
XLogP4.29
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.29
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

N-[[2-(diethylaminomethyl)phenyl]methyl]-2-nitrobenzamide
CID 41439050
N-[[2-(aminomethyl)phenyl]methyl]-2-nitrobenzamide
CID 62951005
5-chloro-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-nitrobenzamide
CID 9069339
N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-4-(methylsulfamoyl)benzamide
CID 55954957
2-[[cyclohexyl(methyl)amino]methyl]-6-nitroaniline
CID 107350720
N-[(2-fluorophenyl)methyl]-2-nitrobenzamide
CID 7924688
N-[2-(cycloheptylamino)ethyl]-2-nitrobenzamide;hydrochloride
CID 91645413
N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 119861656
3-amino-N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]cyclohexane-1-carboxamide
CID 119861630
3-(2-aminophenyl)-N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]propanamide
CID 120612656
N-[2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-2-oxoethyl]-3-methyl-4-nitrobenzamide
CID 112810272
1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]urea
CID 52504194

Frequently Asked Questions

What is the IUPAC name of N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-nitrobenzamide?
The IUPAC name of N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-nitrobenzamide (CID 52719201) is N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-nitrobenzamide.
What is the SMILES notation for N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-nitrobenzamide?
The canonical SMILES for N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-nitrobenzamide is CN(Cc1ccccc1CNC(=O)c1ccccc1[N+](=O)[O-])C1CCCCC1.
What is the InChIKey of N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-nitrobenzamide?
The InChIKey is BRYQCKODSGAYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-24(19-11-3-2-4-12-19)16-18-10-6-5-9-17(18)15-23-22(26)20-13-7-8-14-21(20)25(27)28/h5-10,13-14,19H,2-4,11-12,15-16H2,1H3,(H,23,26).
What are the key properties of N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-nitrobenzamide?
N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-nitrobenzamide has a molecular weight of 381.48 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-nitrobenzamide is sourced from PubChem (CID 52719201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).