N-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-4-phenylbenzamide

C27H30ClN3O — CID 11213037

IUPACN-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-4-phenylbenzamide
SMILESO=C(NCCCCN1CCN(c2ccccc2Cl)CC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H30ClN3O/c28-25-10-4-5-11-26(25)31-20-18-30(19-21-31)17-7-6-16-29-27(32)24-14-12-23(13-15-24)22-8-2-1-3-9-22/h1-5,8-15H,6-7,16-21H2,(H,29,32)
InChIKeyGKYCMCAEMPRKBH-UHFFFAOYSA-N
MW448.01 g/mol
LogP5.34
Rot. Bonds8

About N-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-4-phenylbenzamide

N-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-4-phenylbenzamide (PubChem CID 11213037) has the molecular formula C27H30ClN3O and a molecular weight of 448.01 g/mol. Its IUPAC name is N-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-4-phenylbenzamide
PubChem CID11213037
Molecular FormulaC27H30ClN3O
Molecular Weight448.01 g/mol
Exact Mass447.21
IUPAC NameN-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-4-phenylbenzamide
SMILESO=C(NCCCCN1CCN(c2ccccc2Cl)CC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H30ClN3O/c28-25-10-4-5-11-26(25)31-20-18-30(19-21-31)17-7-6-16-29-27(32)24-14-12-23(13-15-24)22-8-2-1-3-9-22/h1-5,8-15H,6-7,16-21H2,(H,29,32)
InChIKeyGKYCMCAEMPRKBH-UHFFFAOYSA-N
XLogP5.34
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.01
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-4-phenylbenzamide?
The IUPAC name of N-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-4-phenylbenzamide (CID 11213037) is N-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-4-phenylbenzamide.
What is the SMILES notation for N-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-4-phenylbenzamide?
The canonical SMILES for N-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-4-phenylbenzamide is O=C(NCCCCN1CCN(c2ccccc2Cl)CC1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-4-phenylbenzamide?
The InChIKey is GKYCMCAEMPRKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O/c28-25-10-4-5-11-26(25)31-20-18-30(19-21-31)17-7-6-16-29-27(32)24-14-12-23(13-15-24)22-8-2-1-3-9-22/h1-5,8-15H,6-7,16-21H2,(H,29,32).
What are the key properties of N-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-4-phenylbenzamide?
N-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-4-phenylbenzamide has a molecular weight of 448.01 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-4-phenylbenzamide is sourced from PubChem (CID 11213037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).