1-[4-(4-hexanoylpiperazin-1-yl)phenyl]-3-(4-nitrophenyl)urea

C23H29N5O4 — CID 5023525

IUPAC1-[4-(4-hexanoylpiperazin-1-yl)phenyl]-3-(4-nitrophenyl)urea
SMILESCCCCCC(=O)N1CCN(c2ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)cc2)CC1
InChIInChI=1S/C23H29N5O4/c1-2-3-4-5-22(29)27-16-14-26(15-17-27)20-10-6-18(7-11-20)24-23(30)25-19-8-12-21(13-9-19)28(31)32/h6-13H,2-5,14-17H2,1H3,(H2,24,25,30)
InChIKeyCVSSISFSKGZKPY-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.47
Rot. Bonds8

About 1-[4-(4-hexanoylpiperazin-1-yl)phenyl]-3-(4-nitrophenyl)urea

1-[4-(4-hexanoylpiperazin-1-yl)phenyl]-3-(4-nitrophenyl)urea (PubChem CID 5023525) has the molecular formula C23H29N5O4 and a molecular weight of 439.52 g/mol. Its IUPAC name is 1-[4-(4-hexanoylpiperazin-1-yl)phenyl]-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[4-(4-hexanoylpiperazin-1-yl)phenyl]-3-(4-nitrophenyl)urea
PubChem CID5023525
Molecular FormulaC23H29N5O4
Molecular Weight439.52 g/mol
Exact Mass439.22
IUPAC Name1-[4-(4-hexanoylpiperazin-1-yl)phenyl]-3-(4-nitrophenyl)urea
SMILESCCCCCC(=O)N1CCN(c2ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)cc2)CC1
InChIInChI=1S/C23H29N5O4/c1-2-3-4-5-22(29)27-16-14-26(15-17-27)20-10-6-18(7-11-20)24-23(30)25-19-8-12-21(13-9-19)28(31)32/h6-13H,2-5,14-17H2,1H3,(H2,24,25,30)
InChIKeyCVSSISFSKGZKPY-UHFFFAOYSA-N
XLogP4.47
TPSA107.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.47
H-Bond Donors ≤ 52
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 1-[4-(4-hexanoylpiperazin-1-yl)phenyl]-3-(4-nitrophenyl)urea 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

1-[4-(4-nitrophenyl)piperazin-1-yl]undecan-1-one
CID 4640074
1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 5197218
1-(4-methylphenyl)-3-[4-(4-octanoylpiperazin-1-yl)phenyl]urea
CID 3946205
1-(3,4-dichlorophenyl)-3-[4-(4-hexanoylpiperazin-1-yl)phenyl]urea
CID 5224013
4-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 79203278
N-hydroxy-8-[4-(4-nitrophenyl)piperazin-1-yl]-8-oxooctanamide
CID 10215842
4-nitro-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide
CID 3486849
1-[4-(4-fluorophenyl)piperazin-1-yl]-4-(4-nitroanilino)butan-1-one
CID 51210880
N-[4-(4-hexanoylpiperazin-1-yl)phenyl]benzamide
CID 5202294
2-chloro-N-[4-(4-octanoylpiperazin-1-yl)phenyl]propanamide
CID 3919353
1-(2,4-dimethoxyphenyl)-3-[4-(4-hexanoylpiperazin-1-yl)phenyl]urea
CID 3537073
4-ethyl-N-[4-(4-hexanoylpiperazin-1-yl)phenyl]benzamide
CID 4038929

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-hexanoylpiperazin-1-yl)phenyl]-3-(4-nitrophenyl)urea?
The IUPAC name of 1-[4-(4-hexanoylpiperazin-1-yl)phenyl]-3-(4-nitrophenyl)urea (CID 5023525) is 1-[4-(4-hexanoylpiperazin-1-yl)phenyl]-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-[4-(4-hexanoylpiperazin-1-yl)phenyl]-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-[4-(4-hexanoylpiperazin-1-yl)phenyl]-3-(4-nitrophenyl)urea is CCCCCC(=O)N1CCN(c2ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)cc2)CC1.
What is the InChIKey of 1-[4-(4-hexanoylpiperazin-1-yl)phenyl]-3-(4-nitrophenyl)urea?
The InChIKey is CVSSISFSKGZKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4/c1-2-3-4-5-22(29)27-16-14-26(15-17-27)20-10-6-18(7-11-20)24-23(30)25-19-8-12-21(13-9-19)28(31)32/h6-13H,2-5,14-17H2,1H3,(H2,24,25,30).
What are the key properties of 1-[4-(4-hexanoylpiperazin-1-yl)phenyl]-3-(4-nitrophenyl)urea?
1-[4-(4-hexanoylpiperazin-1-yl)phenyl]-3-(4-nitrophenyl)urea has a molecular weight of 439.52 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-hexanoylpiperazin-1-yl)phenyl]-3-(4-nitrophenyl)urea is sourced from PubChem (CID 5023525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).