1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one

C25H29N3O2 — CID 45194665

IUPAC1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one
SMILESCOc1ccc(N2CCN(C3CCCN(C(=O)C#Cc4ccccc4)C3)CC2)cc1
InChIInChI=1S/C25H29N3O2/c1-30-24-12-10-22(11-13-24)26-16-18-27(19-17-26)23-8-5-15-28(20-23)25(29)14-9-21-6-3-2-4-7-21/h2-4,6-7,10-13,23H,5,8,15-20H2,1H3
InChIKeyOZWNQEYPRMDHMD-UHFFFAOYSA-N
MW403.53 g/mol
LogP2.86
Rot. Bonds3

About 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one

1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one (PubChem CID 45194665) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one.

Molecular Properties

Compound Name1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one
PubChem CID45194665
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one
SMILESCOc1ccc(N2CCN(C3CCCN(C(=O)C#Cc4ccccc4)C3)CC2)cc1
InChIInChI=1S/C25H29N3O2/c1-30-24-12-10-22(11-13-24)26-16-18-27(19-17-26)23-8-5-15-28(20-23)25(29)14-9-21-6-3-2-4-7-21/h2-4,6-7,10-13,23H,5,8,15-20H2,1H3
InChIKeyOZWNQEYPRMDHMD-UHFFFAOYSA-N
XLogP2.86
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3S)-3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one
CID 25289401
2-hydroxy-1-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]ethanone
CID 95714702
(2-chlorophenyl)-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 42094356
2-(azepan-1-yl)-1-[(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]ethanone
CID 42518071
[(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 42532820
(4-methoxyphenyl)-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 42855201
(4-methoxyphenyl)-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone;oxalic acid
CID 2910930
3-methoxy-1-[(3S)-3-(4-phenylpiperazin-1-yl)piperidin-1-yl]propan-1-one
CID 26405812
methyl 3-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]benzoate
CID 74229736
[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
CID 45181952
(2,5-dimethoxyphenyl)-[(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 42532022
(2-methoxyquinolin-4-yl)-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone
CID 45243447

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one?
The IUPAC name of 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one (CID 45194665) is 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one.
What is the SMILES notation for 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one?
The canonical SMILES for 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one is COc1ccc(N2CCN(C3CCCN(C(=O)C#Cc4ccccc4)C3)CC2)cc1.
What is the InChIKey of 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one?
The InChIKey is OZWNQEYPRMDHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-30-24-12-10-22(11-13-24)26-16-18-27(19-17-26)23-8-5-15-28(20-23)25(29)14-9-21-6-3-2-4-7-21/h2-4,6-7,10-13,23H,5,8,15-20H2,1H3.
What are the key properties of 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one?
1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one has a molecular weight of 403.53 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one is sourced from PubChem (CID 45194665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).