3-methyl-2-nitro-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide

C21H25N3O3 — CID 17499796

IUPAC3-methyl-2-nitro-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
SMILESCc1cccc(C(=O)NCc2ccccc2CN2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C21H25N3O3/c1-16-8-7-11-19(20(16)24(26)27)21(25)22-14-17-9-3-4-10-18(17)15-23-12-5-2-6-13-23/h3-4,7-11H,2,5-6,12-15H2,1H3,(H,22,25)
InChIKeyGVMABWYGVIUMRB-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.82
Rot. Bonds6

About 3-methyl-2-nitro-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide

3-methyl-2-nitro-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide (PubChem CID 17499796) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 3-methyl-2-nitro-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-methyl-2-nitro-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
PubChem CID17499796
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name3-methyl-2-nitro-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
SMILESCc1cccc(C(=O)NCc2ccccc2CN2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C21H25N3O3/c1-16-8-7-11-19(20(16)24(26)27)21(25)22-14-17-9-3-4-10-18(17)15-23-12-5-2-6-13-23/h3-4,7-11H,2,5-6,12-15H2,1H3,(H,22,25)
InChIKeyGVMABWYGVIUMRB-UHFFFAOYSA-N
XLogP3.82
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.82
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-(hydroxymethyl)phenyl]methyl]-3-methyl-2-nitrobenzamide
CID 110902393
2,5-dimethyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]thiophene-3-carboxamide
CID 24551030
3-methyl-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide
CID 36543738
N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]naphthalene-1-carboxamide
CID 31644651
4-nitro-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 9142408
2-(4-nitrophenyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 8969055
N-[(5-amino-1-methylpyrazol-4-yl)methyl]-3-methyl-2-nitrobenzamide
CID 79531428
3-methyl-2-nitro-N-(2-pyrrolidin-1-ylbutyl)benzamide
CID 43064781
3-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]furan-2-carboxamide
CID 24551435
2-methyl-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide
CID 46476891
N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-methyl-2-nitrobenzamide
CID 46428530
N-[(4-aminophenyl)methyl]-3-methyl-2-nitrobenzamide
CID 116649925

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-nitro-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide?
The IUPAC name of 3-methyl-2-nitro-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide (CID 17499796) is 3-methyl-2-nitro-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 3-methyl-2-nitro-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide?
The canonical SMILES for 3-methyl-2-nitro-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide is Cc1cccc(C(=O)NCc2ccccc2CN2CCCCC2)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-2-nitro-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide?
The InChIKey is GVMABWYGVIUMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-16-8-7-11-19(20(16)24(26)27)21(25)22-14-17-9-3-4-10-18(17)15-23-12-5-2-6-13-23/h3-4,7-11H,2,5-6,12-15H2,1H3,(H,22,25).
What are the key properties of 3-methyl-2-nitro-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide?
3-methyl-2-nitro-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide has a molecular weight of 367.45 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-nitro-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 17499796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).