2-[benzyl(oxolan-2-ylmethyl)amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone

C24H30N4O4 — CID 60565287

IUPAC2-[benzyl(oxolan-2-ylmethyl)amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
SMILESO=C(CN(Cc1ccccc1)CC1CCCO1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C24H30N4O4/c29-24(19-25(18-23-7-4-16-32-23)17-20-5-2-1-3-6-20)27-14-12-26(13-15-27)21-8-10-22(11-9-21)28(30)31/h1-3,5-6,8-11,23H,4,7,12-19H2
InChIKeyALCZUZSLTCQISC-UHFFFAOYSA-N
MW438.53 g/mol
LogP2.92
Rot. Bonds8

About 2-[benzyl(oxolan-2-ylmethyl)amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone

2-[benzyl(oxolan-2-ylmethyl)amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 60565287) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is 2-[benzyl(oxolan-2-ylmethyl)amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[benzyl(oxolan-2-ylmethyl)amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID60565287
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Name2-[benzyl(oxolan-2-ylmethyl)amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
SMILESO=C(CN(Cc1ccccc1)CC1CCCO1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C24H30N4O4/c29-24(19-25(18-23-7-4-16-32-23)17-20-5-2-1-3-6-20)27-14-12-26(13-15-27)21-8-10-22(11-9-21)28(30)31/h1-3,5-6,8-11,23H,4,7,12-19H2
InChIKeyALCZUZSLTCQISC-UHFFFAOYSA-N
XLogP2.92
TPSA79.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[benzyl(oxolan-2-ylmethyl)amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone 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

2-[methyl(oxan-2-ylmethyl)amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 86825172
2-[(2-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 55832698
2-[(3-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-1-pyrrolidin-1-ylethanone
CID 94394221
2-[(3-fluorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-1-pyrrolidin-1-ylethanone
CID 94394222
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate
CID 55405518
[4-(4-nitrophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 2861887
2-benzylsulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 3920924
2-[benzyl(oxolan-2-ylmethyl)amino]-N-phenylacetamide
CID 60514317
N-(1-acetylpiperidin-4-yl)-2-[benzyl(oxolan-2-ylmethyl)amino]acetamide
CID 55995840
N-(oxolan-2-ylmethyl)-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]acetamide
CID 113117299
2-[(6-chloro-3-pyridinyl)methyl-(oxolan-2-ylmethyl)amino]-1-pyrrolidin-1-ylethanone
CID 71988605
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 3945157

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(oxolan-2-ylmethyl)amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[benzyl(oxolan-2-ylmethyl)amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone (CID 60565287) is 2-[benzyl(oxolan-2-ylmethyl)amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[benzyl(oxolan-2-ylmethyl)amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[benzyl(oxolan-2-ylmethyl)amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone is O=C(CN(Cc1ccccc1)CC1CCCO1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 2-[benzyl(oxolan-2-ylmethyl)amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is ALCZUZSLTCQISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4/c29-24(19-25(18-23-7-4-16-32-23)17-20-5-2-1-3-6-20)27-14-12-26(13-15-27)21-8-10-22(11-9-21)28(30)31/h1-3,5-6,8-11,23H,4,7,12-19H2.
What are the key properties of 2-[benzyl(oxolan-2-ylmethyl)amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
2-[benzyl(oxolan-2-ylmethyl)amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 438.53 g/mol, XLogP of 2.92, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(oxolan-2-ylmethyl)amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 60565287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).