6-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-3-nitropyridin-2-amine

C23H32N6O3 — CID 110172016

IUPAC6-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-3-nitropyridin-2-amine
SMILESCc1cccc(CN2CCN(c3ccc([N+](=O)[O-])c(NCCN4CCOCC4)n3)CC2)c1
InChIInChI=1S/C23H32N6O3/c1-19-3-2-4-20(17-19)18-27-9-11-28(12-10-27)22-6-5-21(29(30)31)23(25-22)24-7-8-26-13-15-32-16-14-26/h2-6,17H,7-16,18H2,1H3,(H,24,25)
InChIKeyQSZGFEHFYQQJDW-UHFFFAOYSA-N
MW440.55 g/mol
LogP2.36
Rot. Bonds8

About 6-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-3-nitropyridin-2-amine

6-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-3-nitropyridin-2-amine (PubChem CID 110172016) has the molecular formula C23H32N6O3 and a molecular weight of 440.55 g/mol. Its IUPAC name is 6-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-3-nitropyridin-2-amine.

Molecular Properties

Compound Name6-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-3-nitropyridin-2-amine
PubChem CID110172016
Molecular FormulaC23H32N6O3
Molecular Weight440.55 g/mol
Exact Mass440.25
IUPAC Name6-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-3-nitropyridin-2-amine
SMILESCc1cccc(CN2CCN(c3ccc([N+](=O)[O-])c(NCCN4CCOCC4)n3)CC2)c1
InChIInChI=1S/C23H32N6O3/c1-19-3-2-4-20(17-19)18-27-9-11-28(12-10-27)22-6-5-21(29(30)31)23(25-22)24-7-8-26-13-15-32-16-14-26/h2-6,17H,7-16,18H2,1H3,(H,24,25)
InChIKeyQSZGFEHFYQQJDW-UHFFFAOYSA-N
XLogP2.36
TPSA87.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-3-nitropyridin-2-amine 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

6-(4-benzylsulfonylpiperazin-1-yl)-N-(2-morpholin-4-ylethyl)-3-nitropyridin-2-amine
CID 110172010
6-(2-morpholin-4-ylethylamino)-5-nitropyridine-2-carboxylic acid
CID 114403496
6-N-(3-chlorophenyl)-2-N-(2-morpholin-4-ylethyl)-3-nitropyridine-2,6-diamine
CID 110172152
N-(2-methylpropyl)-6-morpholin-4-yl-3-nitropyridin-2-amine
CID 83290506
1-(3-methyl-5-nitroimidazol-4-yl)-4-[(3-methylphenyl)methyl]piperazine
CID 18095551
4-[4-(3-methylphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine
CID 112887479
5-[4-(3-methylphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-1,2,4-triazin-3-amine
CID 112945289
2-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-8-nitroquinolin-4-amine
CID 133436329
4-methyl-N-(2-morpholin-4-ylethyl)-3-nitropyridin-2-amine
CID 24903164
4-N-[(3-methylphenyl)methyl]-2-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine
CID 112887443
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 110398802
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-morpholin-4-ylpropan-2-ol
CID 3817099

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-3-nitropyridin-2-amine?
The IUPAC name of 6-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-3-nitropyridin-2-amine (CID 110172016) is 6-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-3-nitropyridin-2-amine.
What is the SMILES notation for 6-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-3-nitropyridin-2-amine?
The canonical SMILES for 6-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-3-nitropyridin-2-amine is Cc1cccc(CN2CCN(c3ccc([N+](=O)[O-])c(NCCN4CCOCC4)n3)CC2)c1.
What is the InChIKey of 6-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-3-nitropyridin-2-amine?
The InChIKey is QSZGFEHFYQQJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O3/c1-19-3-2-4-20(17-19)18-27-9-11-28(12-10-27)22-6-5-21(29(30)31)23(25-22)24-7-8-26-13-15-32-16-14-26/h2-6,17H,7-16,18H2,1H3,(H,24,25).
What are the key properties of 6-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-3-nitropyridin-2-amine?
6-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-3-nitropyridin-2-amine has a molecular weight of 440.55 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-3-nitropyridin-2-amine is sourced from PubChem (CID 110172016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).