3-methyl-4-[3-phenyl-3-(4-phenylpiperazin-1-yl)prop-1-ynyl]benzamide

C27H27N3O — CID 102120697

IUPAC3-methyl-4-[3-phenyl-3-(4-phenylpiperazin-1-yl)prop-1-ynyl]benzamide
SMILESCc1cc(C(N)=O)ccc1C#CC(c1ccccc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C27H27N3O/c1-21-20-24(27(28)31)13-12-22(21)14-15-26(23-8-4-2-5-9-23)30-18-16-29(17-19-30)25-10-6-3-7-11-25/h2-13,20,26H,16-19H2,1H3,(H2,28,31)
InChIKeyRAANPPKKVMWMKB-UHFFFAOYSA-N
MW409.53 g/mol
LogP4.01
Rot. Bonds4

About 3-methyl-4-[3-phenyl-3-(4-phenylpiperazin-1-yl)prop-1-ynyl]benzamide

3-methyl-4-[3-phenyl-3-(4-phenylpiperazin-1-yl)prop-1-ynyl]benzamide (PubChem CID 102120697) has the molecular formula C27H27N3O and a molecular weight of 409.53 g/mol. Its IUPAC name is 3-methyl-4-[3-phenyl-3-(4-phenylpiperazin-1-yl)prop-1-ynyl]benzamide.

Molecular Properties

Compound Name3-methyl-4-[3-phenyl-3-(4-phenylpiperazin-1-yl)prop-1-ynyl]benzamide
PubChem CID102120697
Molecular FormulaC27H27N3O
Molecular Weight409.53 g/mol
Exact Mass409.22
IUPAC Name3-methyl-4-[3-phenyl-3-(4-phenylpiperazin-1-yl)prop-1-ynyl]benzamide
SMILESCc1cc(C(N)=O)ccc1C#CC(c1ccccc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C27H27N3O/c1-21-20-24(27(28)31)13-12-22(21)14-15-26(23-8-4-2-5-9-23)30-18-16-29(17-19-30)25-10-6-3-7-11-25/h2-13,20,26H,16-19H2,1H3,(H2,28,31)
InChIKeyRAANPPKKVMWMKB-UHFFFAOYSA-N
XLogP4.01
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-(2-methylphenyl)prop-1-ynyl]benzamide
CID 102120695
2-methylidene-3-(4-phenylpiperazin-1-yl)butanamide
CID 174726722
(4-amino-3-methylphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 18069676
4-(4-benzhydrylpiperazin-1-yl)-3-nitrobenzamide
CID 5212328
1-[chloro(phenyl)methyl]-4-(3-methylphenyl)piperazine;oxalic acid
CID 160873696
4-[4-(3-methylphenyl)piperazin-1-yl]benzoic acid
CID 43826187
4-[4-[1-(4-phenoxyphenyl)ethyl]piperazin-1-yl]benzoic acid
CID 4741719
3-(2,6-dimethylphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
CID 133241457
(3-methyl-4-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1121255
(2R)-N-[(1S)-1-phenylethyl]-2-(4-phenylpiperazin-1-yl)propanamide
CID 40940116
N-(1-phenylethyl)-4-(4-propan-2-ylpiperazin-1-yl)benzamide
CID 48732576
4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid
CID 86748187

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-phenyl-3-(4-phenylpiperazin-1-yl)prop-1-ynyl]benzamide?
The IUPAC name of 3-methyl-4-[3-phenyl-3-(4-phenylpiperazin-1-yl)prop-1-ynyl]benzamide (CID 102120697) is 3-methyl-4-[3-phenyl-3-(4-phenylpiperazin-1-yl)prop-1-ynyl]benzamide.
What is the SMILES notation for 3-methyl-4-[3-phenyl-3-(4-phenylpiperazin-1-yl)prop-1-ynyl]benzamide?
The canonical SMILES for 3-methyl-4-[3-phenyl-3-(4-phenylpiperazin-1-yl)prop-1-ynyl]benzamide is Cc1cc(C(N)=O)ccc1C#CC(c1ccccc1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 3-methyl-4-[3-phenyl-3-(4-phenylpiperazin-1-yl)prop-1-ynyl]benzamide?
The InChIKey is RAANPPKKVMWMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O/c1-21-20-24(27(28)31)13-12-22(21)14-15-26(23-8-4-2-5-9-23)30-18-16-29(17-19-30)25-10-6-3-7-11-25/h2-13,20,26H,16-19H2,1H3,(H2,28,31).
What are the key properties of 3-methyl-4-[3-phenyl-3-(4-phenylpiperazin-1-yl)prop-1-ynyl]benzamide?
3-methyl-4-[3-phenyl-3-(4-phenylpiperazin-1-yl)prop-1-ynyl]benzamide has a molecular weight of 409.53 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-phenyl-3-(4-phenylpiperazin-1-yl)prop-1-ynyl]benzamide is sourced from PubChem (CID 102120697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).