1-[4-(4-acetylpiperazin-1-yl)butyl]-3-[4-(2-chlorophenyl)phenyl]urea

C23H29ClN4O2 — CID 59840334

IUPAC1-[4-(4-acetylpiperazin-1-yl)butyl]-3-[4-(2-chlorophenyl)phenyl]urea
SMILESCC(=O)N1CCN(CCCCNC(=O)Nc2ccc(-c3ccccc3Cl)cc2)CC1
InChIInChI=1S/C23H29ClN4O2/c1-18(29)28-16-14-27(15-17-28)13-5-4-12-25-23(30)26-20-10-8-19(9-11-20)21-6-2-3-7-22(21)24/h2-3,6-11H,4-5,12-17H2,1H3,(H2,25,26,30)
InChIKeyJOEGSKGEKMQWMI-UHFFFAOYSA-N
MW428.96 g/mol
LogP4.07
Rot. Bonds7

About 1-[4-(4-acetylpiperazin-1-yl)butyl]-3-[4-(2-chlorophenyl)phenyl]urea

1-[4-(4-acetylpiperazin-1-yl)butyl]-3-[4-(2-chlorophenyl)phenyl]urea (PubChem CID 59840334) has the molecular formula C23H29ClN4O2 and a molecular weight of 428.96 g/mol. Its IUPAC name is 1-[4-(4-acetylpiperazin-1-yl)butyl]-3-[4-(2-chlorophenyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(4-acetylpiperazin-1-yl)butyl]-3-[4-(2-chlorophenyl)phenyl]urea
PubChem CID59840334
Molecular FormulaC23H29ClN4O2
Molecular Weight428.96 g/mol
Exact Mass428.20
IUPAC Name1-[4-(4-acetylpiperazin-1-yl)butyl]-3-[4-(2-chlorophenyl)phenyl]urea
SMILESCC(=O)N1CCN(CCCCNC(=O)Nc2ccc(-c3ccccc3Cl)cc2)CC1
InChIInChI=1S/C23H29ClN4O2/c1-18(29)28-16-14-27(15-17-28)13-5-4-12-25-23(30)26-20-10-8-19(9-11-20)21-6-2-3-7-22(21)24/h2-3,6-11H,4-5,12-17H2,1H3,(H2,25,26,30)
InChIKeyJOEGSKGEKMQWMI-UHFFFAOYSA-N
XLogP4.07
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.96
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-acetylphenyl)-3-(4-pyrrolidin-1-ylbutyl)urea
CID 87006985
1-(4-chlorophenyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea
CID 22430326
1-(3-chloro-4-methylphenyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea
CID 22430349
1-(4-piperidin-1-ylbutyl)-3-(4-thiophen-2-ylphenyl)urea
CID 59152408
1-(4-bromophenyl)-3-(4-piperidin-1-ylbutyl)urea
CID 46831360
1-(2-ethylphenyl)-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl]urea
CID 56790767
1-(4-chlorophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]urea
CID 27733890
1-(4-aminophenyl)-3-(3-pyrrolidin-1-ylpropyl)urea
CID 62991029
1-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-phenylurea
CID 110287264
2-[3-(4-acetylpiperazin-1-yl)propyl]isoindole-1,3-dione
CID 29230770
1-[4-(3-methoxyphenyl)phenyl]-3-(3-piperidin-1-ylpropyl)urea
CID 143531596
N-[4-(2-chlorophenyl)phenyl]-2-hydroxyacetamide
CID 54430946

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-acetylpiperazin-1-yl)butyl]-3-[4-(2-chlorophenyl)phenyl]urea?
The IUPAC name of 1-[4-(4-acetylpiperazin-1-yl)butyl]-3-[4-(2-chlorophenyl)phenyl]urea (CID 59840334) is 1-[4-(4-acetylpiperazin-1-yl)butyl]-3-[4-(2-chlorophenyl)phenyl]urea.
What is the SMILES notation for 1-[4-(4-acetylpiperazin-1-yl)butyl]-3-[4-(2-chlorophenyl)phenyl]urea?
The canonical SMILES for 1-[4-(4-acetylpiperazin-1-yl)butyl]-3-[4-(2-chlorophenyl)phenyl]urea is CC(=O)N1CCN(CCCCNC(=O)Nc2ccc(-c3ccccc3Cl)cc2)CC1.
What is the InChIKey of 1-[4-(4-acetylpiperazin-1-yl)butyl]-3-[4-(2-chlorophenyl)phenyl]urea?
The InChIKey is JOEGSKGEKMQWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O2/c1-18(29)28-16-14-27(15-17-28)13-5-4-12-25-23(30)26-20-10-8-19(9-11-20)21-6-2-3-7-22(21)24/h2-3,6-11H,4-5,12-17H2,1H3,(H2,25,26,30).
What are the key properties of 1-[4-(4-acetylpiperazin-1-yl)butyl]-3-[4-(2-chlorophenyl)phenyl]urea?
1-[4-(4-acetylpiperazin-1-yl)butyl]-3-[4-(2-chlorophenyl)phenyl]urea has a molecular weight of 428.96 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-acetylpiperazin-1-yl)butyl]-3-[4-(2-chlorophenyl)phenyl]urea is sourced from PubChem (CID 59840334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).