N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-4-phenylbenzamide

C27H29Cl2N3O — CID 11016342

IUPACN-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-4-phenylbenzamide
SMILESO=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H29Cl2N3O/c28-24-9-6-10-25(26(24)29)32-19-17-31(18-20-32)16-5-4-15-30-27(33)23-13-11-22(12-14-23)21-7-2-1-3-8-21/h1-3,6-14H,4-5,15-20H2,(H,30,33)
InChIKeyJNGNQZWCWJWYDP-UHFFFAOYSA-N
MW482.46 g/mol
LogP5.99
Rot. Bonds8

About N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-4-phenylbenzamide

N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-4-phenylbenzamide (PubChem CID 11016342) has the molecular formula C27H29Cl2N3O and a molecular weight of 482.46 g/mol. Its IUPAC name is N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-4-phenylbenzamide
PubChem CID11016342
Molecular FormulaC27H29Cl2N3O
Molecular Weight482.46 g/mol
Exact Mass481.17
IUPAC NameN-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-4-phenylbenzamide
SMILESO=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H29Cl2N3O/c28-24-9-6-10-25(26(24)29)32-19-17-31(18-20-32)16-5-4-15-30-27(33)23-13-11-22(12-14-23)21-7-2-1-3-8-21/h1-3,6-14H,4-5,15-20H2,(H,30,33)
InChIKeyJNGNQZWCWJWYDP-UHFFFAOYSA-N
XLogP5.99
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.46
LogP ≤ 55.99
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-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-4-phenylbenzamide?
The IUPAC name of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-4-phenylbenzamide (CID 11016342) is N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-4-phenylbenzamide.
What is the SMILES notation for N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-4-phenylbenzamide?
The canonical SMILES for N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-4-phenylbenzamide is O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-4-phenylbenzamide?
The InChIKey is JNGNQZWCWJWYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N3O/c28-24-9-6-10-25(26(24)29)32-19-17-31(18-20-32)16-5-4-15-30-27(33)23-13-11-22(12-14-23)21-7-2-1-3-8-21/h1-3,6-14H,4-5,15-20H2,(H,30,33).
What are the key properties of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-4-phenylbenzamide?
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-4-phenylbenzamide has a molecular weight of 482.46 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-4-phenylbenzamide is sourced from PubChem (CID 11016342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).