3-methyl-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methyl]aniline

C20H25N3O2 — CID 91674445

IUPAC3-methyl-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methyl]aniline
SMILESCc1cccc(NCc2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C20H25N3O2/c1-15-8-10-22(11-9-15)19-7-6-17(13-20(19)23(24)25)14-21-18-5-3-4-16(2)12-18/h3-7,12-13,15,21H,8-11,14H2,1-2H3
InChIKeyRZQPUYXNOJVKLM-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.75
Rot. Bonds5

About 3-methyl-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methyl]aniline

3-methyl-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methyl]aniline (PubChem CID 91674445) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 3-methyl-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methyl]aniline.

Molecular Properties

Compound Name3-methyl-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methyl]aniline
PubChem CID91674445
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name3-methyl-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methyl]aniline
SMILESCc1cccc(NCc2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C20H25N3O2/c1-15-8-10-22(11-9-15)19-7-6-17(13-20(19)23(24)25)14-21-18-5-3-4-16(2)12-18/h3-7,12-13,15,21H,8-11,14H2,1-2H3
InChIKeyRZQPUYXNOJVKLM-UHFFFAOYSA-N
XLogP4.75
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.75
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'}

Analyze 3-methyl-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methyl]aniline 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

3-methyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline
CID 91674371
4-butyl-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methyl]aniline
CID 91674493
3,4-dimethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline
CID 91674372
N-[4-(3-methylphenoxy)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 4844561
N-methyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzenesulfonamide
CID 9283312
1-[[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methyl]-2-phenylhydrazine
CID 169386634
[2-(3-methylanilino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7857871
[4-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]oxymethyl]phenyl]methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 23880101
2,5-dimethyl-N-[[4-[(2R)-2-methylpiperidin-1-yl]-3-nitrophenyl]methyl]aniline
CID 100803010
4-butyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline
CID 91674380
4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 26597740
N-[3-(cyclopropylcarbamoyl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 27447562

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methyl]aniline?
The IUPAC name of 3-methyl-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methyl]aniline (CID 91674445) is 3-methyl-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methyl]aniline.
What is the SMILES notation for 3-methyl-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methyl]aniline?
The canonical SMILES for 3-methyl-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methyl]aniline is Cc1cccc(NCc2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-methyl-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methyl]aniline?
The InChIKey is RZQPUYXNOJVKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-15-8-10-22(11-9-15)19-7-6-17(13-20(19)23(24)25)14-21-18-5-3-4-16(2)12-18/h3-7,12-13,15,21H,8-11,14H2,1-2H3.
What are the key properties of 3-methyl-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methyl]aniline?
3-methyl-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methyl]aniline has a molecular weight of 339.44 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methyl]aniline is sourced from PubChem (CID 91674445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).