(4-butoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone

C21H25N3O4 — CID 4032993

IUPAC(4-butoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCCCCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C21H25N3O4/c1-2-3-16-28-20-10-4-17(5-11-20)21(25)23-14-12-22(13-15-23)18-6-8-19(9-7-18)24(26)27/h4-11H,2-3,12-16H2,1H3
InChIKeyBYCDWHPGSPFTIP-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.74
Rot. Bonds7

About (4-butoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone

(4-butoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 4032993) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is (4-butoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-butoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID4032993
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name(4-butoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCCCCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C21H25N3O4/c1-2-3-16-28-20-10-4-17(5-11-20)21(25)23-14-12-22(13-15-23)18-6-8-19(9-7-18)24(26)27/h4-11H,2-3,12-16H2,1H3
InChIKeyBYCDWHPGSPFTIP-UHFFFAOYSA-N
XLogP3.74
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-butoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone 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-(4-nitrophenyl)piperazin-1-yl]-(4-propoxyphenyl)methanone
CID 2890000
[4-(4-methoxyphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 806461
[4-(4-fluorophenoxy)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 16568601
(4-tert-butylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2866141
(4-butoxyphenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 2984528
3-(4-methylphenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 8922275
[4-(4-methoxybenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 1147872
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
5-[4-(4-butoxybenzoyl)piperazin-1-yl]-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 16647346
[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-(4-propoxyphenyl)methanone
CID 2980715
1-[4-(4-nitrophenyl)piperazin-1-yl]undecan-1-one
CID 4640074
2-[4-(4-ethoxybenzoyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 56772551

Frequently Asked Questions

What is the IUPAC name of (4-butoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of (4-butoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 4032993) is (4-butoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-butoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-butoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone is CCCCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1.
What is the InChIKey of (4-butoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is BYCDWHPGSPFTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-2-3-16-28-20-10-4-17(5-11-20)21(25)23-14-12-22(13-15-23)18-6-8-19(9-7-18)24(26)27/h4-11H,2-3,12-16H2,1H3.
What are the key properties of (4-butoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
(4-butoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 383.45 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 4032993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).