4-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-(2-methylphenyl)prop-1-ynyl]benzamide

C27H26ClN3O — CID 102120695

IUPAC4-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-(2-methylphenyl)prop-1-ynyl]benzamide
SMILESCc1ccccc1C(C#Cc1ccc(C(N)=O)cc1)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C27H26ClN3O/c1-20-6-2-3-7-23(20)25(15-12-21-10-13-22(14-11-21)27(29)32)30-16-18-31(19-17-30)26-9-5-4-8-24(26)28/h2-11,13-14,25H,16-19H2,1H3,(H2,29,32)
InChIKeyQTTWYTSBGYKMRF-UHFFFAOYSA-N
MW443.98 g/mol
LogP4.66
Rot. Bonds4

About 4-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-(2-methylphenyl)prop-1-ynyl]benzamide

4-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-(2-methylphenyl)prop-1-ynyl]benzamide (PubChem CID 102120695) has the molecular formula C27H26ClN3O and a molecular weight of 443.98 g/mol. Its IUPAC name is 4-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-(2-methylphenyl)prop-1-ynyl]benzamide.

Molecular Properties

Compound Name4-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-(2-methylphenyl)prop-1-ynyl]benzamide
PubChem CID102120695
Molecular FormulaC27H26ClN3O
Molecular Weight443.98 g/mol
Exact Mass443.18
IUPAC Name4-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-(2-methylphenyl)prop-1-ynyl]benzamide
SMILESCc1ccccc1C(C#Cc1ccc(C(N)=O)cc1)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C27H26ClN3O/c1-20-6-2-3-7-23(20)25(15-12-21-10-13-22(14-11-21)27(29)32)30-16-18-31(19-17-30)26-9-5-4-8-24(26)28/h2-11,13-14,25H,16-19H2,1H3,(H2,29,32)
InChIKeyQTTWYTSBGYKMRF-UHFFFAOYSA-N
XLogP4.66
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.98
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-(2-methylphenyl)prop-1-ynyl]benzamide?
The IUPAC name of 4-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-(2-methylphenyl)prop-1-ynyl]benzamide (CID 102120695) is 4-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-(2-methylphenyl)prop-1-ynyl]benzamide.
What is the SMILES notation for 4-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-(2-methylphenyl)prop-1-ynyl]benzamide?
The canonical SMILES for 4-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-(2-methylphenyl)prop-1-ynyl]benzamide is Cc1ccccc1C(C#Cc1ccc(C(N)=O)cc1)N1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of 4-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-(2-methylphenyl)prop-1-ynyl]benzamide?
The InChIKey is QTTWYTSBGYKMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O/c1-20-6-2-3-7-23(20)25(15-12-21-10-13-22(14-11-21)27(29)32)30-16-18-31(19-17-30)26-9-5-4-8-24(26)28/h2-11,13-14,25H,16-19H2,1H3,(H2,29,32).
What are the key properties of 4-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-(2-methylphenyl)prop-1-ynyl]benzamide?
4-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-(2-methylphenyl)prop-1-ynyl]benzamide has a molecular weight of 443.98 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-(2-methylphenyl)prop-1-ynyl]benzamide is sourced from PubChem (CID 102120695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).