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

C21H26N4O3 — CID 60504525

IUPAC4-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methylamino]-3-nitrobenzamide
SMILESCC1CCCN(Cc2ccccc2CNc2ccc(C(N)=O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C21H26N4O3/c1-15-5-4-10-24(13-15)14-18-7-3-2-6-17(18)12-23-19-9-8-16(21(22)26)11-20(19)25(27)28/h2-3,6-9,11,15,23H,4-5,10,12-14H2,1H3,(H2,22,26)
InChIKeyMCQCYLWQWNNBPN-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.54
Rot. Bonds7

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

4-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methylamino]-3-nitrobenzamide (PubChem CID 60504525) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 4-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methylamino]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methylamino]-3-nitrobenzamide
PubChem CID60504525
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name4-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methylamino]-3-nitrobenzamide
SMILESCC1CCCN(Cc2ccccc2CNc2ccc(C(N)=O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C21H26N4O3/c1-15-5-4-10-24(13-15)14-18-7-3-2-6-17(18)12-23-19-9-8-16(21(22)26)11-20(19)25(27)28/h2-3,6-9,11,15,23H,4-5,10,12-14H2,1H3,(H2,22,26)
InChIKeyMCQCYLWQWNNBPN-UHFFFAOYSA-N
XLogP3.54
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.54
H-Bond Donors ≤ 52
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'}

Analyze 4-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methylamino]-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]benzene-1,4-dicarboxamide
CID 60556119
4-ethoxy-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide
CID 55713951
N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitropyridin-2-amine
CID 60504549
2-[(3-methylpiperidin-1-yl)methyl]-6-nitroaniline
CID 107350692
N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline
CID 133393496
2-[(3-methylpiperidin-1-yl)methyl]-6-nitrobenzoic acid
CID 104825845
4-[[(3S)-3-(methoxymethyl)piperidin-1-yl]methyl]-3-nitrobenzamide
CID 96538885
[4-[(3-methylpiperidin-1-yl)methyl]-2-nitrophenyl]hydrazine
CID 55051092
4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7831848
3-nitro-4-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]benzenesulfonamide
CID 55433861
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate
CID 4607813
N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]ethanamine
CID 62438160

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methylamino]-3-nitrobenzamide?
The IUPAC name of 4-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methylamino]-3-nitrobenzamide (CID 60504525) is 4-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methylamino]-3-nitrobenzamide.
What is the SMILES notation for 4-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methylamino]-3-nitrobenzamide?
The canonical SMILES for 4-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methylamino]-3-nitrobenzamide is CC1CCCN(Cc2ccccc2CNc2ccc(C(N)=O)cc2[N+](=O)[O-])C1.
What is the InChIKey of 4-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methylamino]-3-nitrobenzamide?
The InChIKey is MCQCYLWQWNNBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-15-5-4-10-24(13-15)14-18-7-3-2-6-17(18)12-23-19-9-8-16(21(22)26)11-20(19)25(27)28/h2-3,6-9,11,15,23H,4-5,10,12-14H2,1H3,(H2,22,26).
What are the key properties of 4-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methylamino]-3-nitrobenzamide?
4-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methylamino]-3-nitrobenzamide has a molecular weight of 382.46 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methylamino]-3-nitrobenzamide is sourced from PubChem (CID 60504525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).