4-chloro-N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide

C22H26ClN3O3 — CID 60515982

IUPAC4-chloro-N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide
SMILESCC1CC(C)CN(Cc2ccc(CNC(=O)c3ccc(Cl)cc3[N+](=O)[O-])cc2)C1
InChIInChI=1S/C22H26ClN3O3/c1-15-9-16(2)13-25(12-15)14-18-5-3-17(4-6-18)11-24-22(27)20-8-7-19(23)10-21(20)26(28)29/h3-8,10,15-16H,9,11-14H2,1-2H3,(H,24,27)
InChIKeyCGSLVWDNUZQEFD-UHFFFAOYSA-N
MW415.92 g/mol
LogP4.66
Rot. Bonds6

About 4-chloro-N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide

4-chloro-N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide (PubChem CID 60515982) has the molecular formula C22H26ClN3O3 and a molecular weight of 415.92 g/mol. Its IUPAC name is 4-chloro-N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide
PubChem CID60515982
Molecular FormulaC22H26ClN3O3
Molecular Weight415.92 g/mol
Exact Mass415.17
IUPAC Name4-chloro-N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide
SMILESCC1CC(C)CN(Cc2ccc(CNC(=O)c3ccc(Cl)cc3[N+](=O)[O-])cc2)C1
InChIInChI=1S/C22H26ClN3O3/c1-15-9-16(2)13-25(12-15)14-18-5-3-17(4-6-18)11-24-22(27)20-8-7-19(23)10-21(20)26(28)29/h3-8,10,15-16H,9,11-14H2,1-2H3,(H,24,27)
InChIKeyCGSLVWDNUZQEFD-UHFFFAOYSA-N
XLogP4.66
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 54.66
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

4-amino-N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide
CID 60515981
N-[[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 51953699
4-chloro-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-2-nitrobenzamide
CID 38122888
4-chloro-N-[(3-fluoro-4-methylphenyl)methyl]-2-nitrobenzamide
CID 25316318
4-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-2-nitrobenzamide
CID 42006811
N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-methylfuran-2-carboxamide
CID 47042036
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2504806
N-[[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-2-ethylsulfonylbenzamide
CID 52628153
3-amino-N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]benzamide
CID 119848746
4-chloro-N-[4-[[4-[(4-chloro-2-nitrobenzoyl)amino]phenyl]methyl]phenyl]-2-nitrobenzamide
CID 4162132
2,4-dichloro-N-[(4-nitrophenyl)methyl]benzamide
CID 51289387
4-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide;hydrochloride
CID 119500583

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide?
The IUPAC name of 4-chloro-N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide (CID 60515982) is 4-chloro-N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide is CC1CC(C)CN(Cc2ccc(CNC(=O)c3ccc(Cl)cc3[N+](=O)[O-])cc2)C1.
What is the InChIKey of 4-chloro-N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide?
The InChIKey is CGSLVWDNUZQEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O3/c1-15-9-16(2)13-25(12-15)14-18-5-3-17(4-6-18)11-24-22(27)20-8-7-19(23)10-21(20)26(28)29/h3-8,10,15-16H,9,11-14H2,1-2H3,(H,24,27).
What are the key properties of 4-chloro-N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide?
4-chloro-N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide has a molecular weight of 415.92 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide is sourced from PubChem (CID 60515982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).