N-methyl-4-[methyl-(1-phenylpiperidin-3-yl)amino]-3-nitrobenzamide

C20H24N4O3 — CID 133316001

IUPACN-methyl-4-[methyl-(1-phenylpiperidin-3-yl)amino]-3-nitrobenzamide
SMILESCNC(=O)c1ccc(N(C)C2CCCN(c3ccccc3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H24N4O3/c1-21-20(25)15-10-11-18(19(13-15)24(26)27)22(2)17-9-6-12-23(14-17)16-7-4-3-5-8-16/h3-5,7-8,10-11,13,17H,6,9,12,14H2,1-2H3,(H,21,25)
InChIKeyMMGAAIHNCMUXRT-UHFFFAOYSA-N
MW368.44 g/mol
LogP3.06
Rot. Bonds5

About N-methyl-4-[methyl-(1-phenylpiperidin-3-yl)amino]-3-nitrobenzamide

N-methyl-4-[methyl-(1-phenylpiperidin-3-yl)amino]-3-nitrobenzamide (PubChem CID 133316001) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is N-methyl-4-[methyl-(1-phenylpiperidin-3-yl)amino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-methyl-4-[methyl-(1-phenylpiperidin-3-yl)amino]-3-nitrobenzamide
PubChem CID133316001
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC NameN-methyl-4-[methyl-(1-phenylpiperidin-3-yl)amino]-3-nitrobenzamide
SMILESCNC(=O)c1ccc(N(C)C2CCCN(c3ccccc3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H24N4O3/c1-21-20(25)15-10-11-18(19(13-15)24(26)27)22(2)17-9-6-12-23(14-17)16-7-4-3-5-8-16/h3-5,7-8,10-11,13,17H,6,9,12,14H2,1-2H3,(H,21,25)
InChIKeyMMGAAIHNCMUXRT-UHFFFAOYSA-N
XLogP3.06
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[methyl-(1-phenylpiperidin-3-yl)amino]-3-nitrobenzamide?
The IUPAC name of N-methyl-4-[methyl-(1-phenylpiperidin-3-yl)amino]-3-nitrobenzamide (CID 133316001) is N-methyl-4-[methyl-(1-phenylpiperidin-3-yl)amino]-3-nitrobenzamide.
What is the SMILES notation for N-methyl-4-[methyl-(1-phenylpiperidin-3-yl)amino]-3-nitrobenzamide?
The canonical SMILES for N-methyl-4-[methyl-(1-phenylpiperidin-3-yl)amino]-3-nitrobenzamide is CNC(=O)c1ccc(N(C)C2CCCN(c3ccccc3)C2)c([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-4-[methyl-(1-phenylpiperidin-3-yl)amino]-3-nitrobenzamide?
The InChIKey is MMGAAIHNCMUXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-21-20(25)15-10-11-18(19(13-15)24(26)27)22(2)17-9-6-12-23(14-17)16-7-4-3-5-8-16/h3-5,7-8,10-11,13,17H,6,9,12,14H2,1-2H3,(H,21,25).
What are the key properties of N-methyl-4-[methyl-(1-phenylpiperidin-3-yl)amino]-3-nitrobenzamide?
N-methyl-4-[methyl-(1-phenylpiperidin-3-yl)amino]-3-nitrobenzamide has a molecular weight of 368.44 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[methyl-(1-phenylpiperidin-3-yl)amino]-3-nitrobenzamide is sourced from PubChem (CID 133316001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).