2-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide

C22H27N3O3 — CID 75880230

IUPAC2-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide
SMILESCc1c(C(=O)NCc2ccc(CN3CCCCC3C)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C22H27N3O3/c1-16-6-3-4-13-24(16)15-19-11-9-18(10-12-19)14-23-22(26)20-7-5-8-21(17(20)2)25(27)28/h5,7-12,16H,3-4,6,13-15H2,1-2H3,(H,23,26)
InChIKeyIAWILFWQIXLVNB-UHFFFAOYSA-N
MW381.48 g/mol
LogP4.21
Rot. Bonds6

About 2-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide

2-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide (PubChem CID 75880230) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name2-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide
PubChem CID75880230
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name2-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide
SMILESCc1c(C(=O)NCc2ccc(CN3CCCCC3C)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C22H27N3O3/c1-16-6-3-4-13-24(16)15-19-11-9-18(10-12-19)14-23-22(26)20-7-5-8-21(17(20)2)25(27)28/h5,7-12,16H,3-4,6,13-15H2,1-2H3,(H,23,26)
InChIKeyIAWILFWQIXLVNB-UHFFFAOYSA-N
XLogP4.21
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.21
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-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide
CID 46476101
N-benzyl-2-methyl-3-nitrobenzamide
CID 710984
N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-1,3-benzodioxole-4-carboxamide
CID 55857919
2-methyl-N-[2-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]benzamide
CID 46476029
2,4-difluoro-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide
CID 55708339
2-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-nitrobenzamide
CID 108736154
2-(3-methoxyphenyl)-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide
CID 42961567
2-methyl-N-[4-(2-methylpiperidin-1-yl)phenyl]-3-nitrobenzamide
CID 17102844
2-N,2-N,6-trimethyl-5-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]pyridine-2,5-dicarboxamide
CID 86891529
2-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]propanamide
CID 86990672
methyl 5-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]thiophene-2-carboxylate
CID 55708682
2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 134843322

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide?
The IUPAC name of 2-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide (CID 75880230) is 2-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide.
What is the SMILES notation for 2-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide?
The canonical SMILES for 2-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide is Cc1c(C(=O)NCc2ccc(CN3CCCCC3C)cc2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide?
The InChIKey is IAWILFWQIXLVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-16-6-3-4-13-24(16)15-19-11-9-18(10-12-19)14-23-22(26)20-7-5-8-21(17(20)2)25(27)28/h5,7-12,16H,3-4,6,13-15H2,1-2H3,(H,23,26).
What are the key properties of 2-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide?
2-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide has a molecular weight of 381.48 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 75880230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).