3-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]quinolin-5-amine

C21H23N5O2 — CID 50996924

IUPAC3-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]quinolin-5-amine
SMILESCN1CCN(c2cnc3cccc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIInChI=1S/C21H23N5O2/c1-24-8-10-25(11-9-24)18-13-19-20(6-3-7-21(19)23-15-18)22-14-16-4-2-5-17(12-16)26(27)28/h2-7,12-13,15,22H,8-11,14H2,1H3
InChIKeyWWJRLPXUJXVCEF-UHFFFAOYSA-N
MW377.45 g/mol
LogP3.51
Rot. Bonds5

About 3-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]quinolin-5-amine

3-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]quinolin-5-amine (PubChem CID 50996924) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]quinolin-5-amine.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]quinolin-5-amine
PubChem CID50996924
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name3-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]quinolin-5-amine
SMILESCN1CCN(c2cnc3cccc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIInChI=1S/C21H23N5O2/c1-24-8-10-25(11-9-24)18-13-19-20(6-3-7-21(19)23-15-18)22-14-16-4-2-5-17(12-16)26(27)28/h2-7,12-13,15,22H,8-11,14H2,1H3
InChIKeyWWJRLPXUJXVCEF-UHFFFAOYSA-N
XLogP3.51
TPSA74.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]quinolin-5-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]quinolin-5-amine?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]quinolin-5-amine (CID 50996924) is 3-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]quinolin-5-amine.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]quinolin-5-amine?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]quinolin-5-amine is CN1CCN(c2cnc3cccc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]quinolin-5-amine?
The InChIKey is WWJRLPXUJXVCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-24-8-10-25(11-9-24)18-13-19-20(6-3-7-21(19)23-15-18)22-14-16-4-2-5-17(12-16)26(27)28/h2-7,12-13,15,22H,8-11,14H2,1H3.
What are the key properties of 3-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]quinolin-5-amine?
3-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]quinolin-5-amine has a molecular weight of 377.45 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]quinolin-5-amine is sourced from PubChem (CID 50996924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).