1-[4-(4-chlorophenyl)phenyl]-3-(4-piperidin-1-ylbutyl)urea

C22H28ClN3O — CID 70697344

IUPAC1-[4-(4-chlorophenyl)phenyl]-3-(4-piperidin-1-ylbutyl)urea
SMILESO=C(NCCCCN1CCCCC1)Nc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H28ClN3O/c23-20-10-6-18(7-11-20)19-8-12-21(13-9-19)25-22(27)24-14-2-5-17-26-15-3-1-4-16-26/h6-13H,1-5,14-17H2,(H2,24,25,27)
InChIKeyVENCMHFMVFASKV-UHFFFAOYSA-N
MW385.94 g/mol
LogP5.39
Rot. Bonds7

About 1-[4-(4-chlorophenyl)phenyl]-3-(4-piperidin-1-ylbutyl)urea

1-[4-(4-chlorophenyl)phenyl]-3-(4-piperidin-1-ylbutyl)urea (PubChem CID 70697344) has the molecular formula C22H28ClN3O and a molecular weight of 385.94 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)phenyl]-3-(4-piperidin-1-ylbutyl)urea.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)phenyl]-3-(4-piperidin-1-ylbutyl)urea
PubChem CID70697344
Molecular FormulaC22H28ClN3O
Molecular Weight385.94 g/mol
Exact Mass385.19
IUPAC Name1-[4-(4-chlorophenyl)phenyl]-3-(4-piperidin-1-ylbutyl)urea
SMILESO=C(NCCCCN1CCCCC1)Nc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H28ClN3O/c23-20-10-6-18(7-11-20)19-8-12-21(13-9-19)25-22(27)24-14-2-5-17-26-15-3-1-4-16-26/h6-13H,1-5,14-17H2,(H2,24,25,27)
InChIKeyVENCMHFMVFASKV-UHFFFAOYSA-N
XLogP5.39
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.94
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)phenyl]-3-(4-piperidin-1-ylbutyl)urea?
The IUPAC name of 1-[4-(4-chlorophenyl)phenyl]-3-(4-piperidin-1-ylbutyl)urea (CID 70697344) is 1-[4-(4-chlorophenyl)phenyl]-3-(4-piperidin-1-ylbutyl)urea.
What is the SMILES notation for 1-[4-(4-chlorophenyl)phenyl]-3-(4-piperidin-1-ylbutyl)urea?
The canonical SMILES for 1-[4-(4-chlorophenyl)phenyl]-3-(4-piperidin-1-ylbutyl)urea is O=C(NCCCCN1CCCCC1)Nc1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[4-(4-chlorophenyl)phenyl]-3-(4-piperidin-1-ylbutyl)urea?
The InChIKey is VENCMHFMVFASKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O/c23-20-10-6-18(7-11-20)19-8-12-21(13-9-19)25-22(27)24-14-2-5-17-26-15-3-1-4-16-26/h6-13H,1-5,14-17H2,(H2,24,25,27).
What are the key properties of 1-[4-(4-chlorophenyl)phenyl]-3-(4-piperidin-1-ylbutyl)urea?
1-[4-(4-chlorophenyl)phenyl]-3-(4-piperidin-1-ylbutyl)urea has a molecular weight of 385.94 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)phenyl]-3-(4-piperidin-1-ylbutyl)urea is sourced from PubChem (CID 70697344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).