1-(4-benzylpiperazin-1-yl)-3-[(3S)-1-(3-methoxybenzoyl)piperidin-3-yl]propan-1-one

C27H35N3O3 — CID 25278100

IUPAC1-(4-benzylpiperazin-1-yl)-3-[(3S)-1-(3-methoxybenzoyl)piperidin-3-yl]propan-1-one
SMILESCOc1cccc(C(=O)N2CCC[C@@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)c1
InChIInChI=1S/C27H35N3O3/c1-33-25-11-5-10-24(19-25)27(32)30-14-6-9-23(21-30)12-13-26(31)29-17-15-28(16-18-29)20-22-7-3-2-4-8-22/h2-5,7-8,10-11,19,23H,6,9,12-18,20-21H2,1H3/t23-/m0/s1
InChIKeyCOTMVXBPVSVYST-QHCPKHFHSA-N
MW449.60 g/mol
LogP3.67
Rot. Bonds7

About 1-(4-benzylpiperazin-1-yl)-3-[(3S)-1-(3-methoxybenzoyl)piperidin-3-yl]propan-1-one

1-(4-benzylpiperazin-1-yl)-3-[(3S)-1-(3-methoxybenzoyl)piperidin-3-yl]propan-1-one (PubChem CID 25278100) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-3-[(3S)-1-(3-methoxybenzoyl)piperidin-3-yl]propan-1-one.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-3-[(3S)-1-(3-methoxybenzoyl)piperidin-3-yl]propan-1-one
PubChem CID25278100
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name1-(4-benzylpiperazin-1-yl)-3-[(3S)-1-(3-methoxybenzoyl)piperidin-3-yl]propan-1-one
SMILESCOc1cccc(C(=O)N2CCC[C@@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)c1
InChIInChI=1S/C27H35N3O3/c1-33-25-11-5-10-24(19-25)27(32)30-14-6-9-23(21-30)12-13-26(31)29-17-15-28(16-18-29)20-22-7-3-2-4-8-22/h2-5,7-8,10-11,19,23H,6,9,12-18,20-21H2,1H3/t23-/m0/s1
InChIKeyCOTMVXBPVSVYST-QHCPKHFHSA-N
XLogP3.67
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4-benzylpiperazin-1-yl)-3-[(3S)-1-(3-methoxybenzoyl)piperidin-3-yl]propan-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-(4-benzylpiperazin-1-yl)-3-[(3R)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]propan-1-one
CID 28767056
1-(4-benzylpiperazin-1-yl)-3-[1-(cyclopentene-1-carbonyl)piperidin-3-yl]propan-1-one
CID 45205436
1-(4-benzylpiperazin-1-yl)-3-[(3R)-1-(2-fluorobenzoyl)piperidin-3-yl]propan-1-one
CID 26398707
1-(4-benzylpiperazin-1-yl)-3-[1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidin-3-yl]propan-1-one
CID 45190289
[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 1360916
1-(4-benzylpiperazin-1-yl)-3-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl]propan-1-one
CID 45187773
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one
CID 99959511
(3-methoxyphenyl)-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 780195
1-(4-benzyl-1,4-diazepan-1-yl)-3-cyclopentylpropan-1-one
CID 23768554
1-(4-benzylpiperazin-1-yl)-3-(1-propylpiperidin-3-yl)propan-1-one
CID 45196701
3-[(3S)-1-[2-(3-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid
CID 124688981
(3-methoxyphenyl)-[3-(methylsulfonylmethyl)piperidin-1-yl]methanone
CID 122132316

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-[(3S)-1-(3-methoxybenzoyl)piperidin-3-yl]propan-1-one?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-[(3S)-1-(3-methoxybenzoyl)piperidin-3-yl]propan-1-one (CID 25278100) is 1-(4-benzylpiperazin-1-yl)-3-[(3S)-1-(3-methoxybenzoyl)piperidin-3-yl]propan-1-one.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-3-[(3S)-1-(3-methoxybenzoyl)piperidin-3-yl]propan-1-one?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-3-[(3S)-1-(3-methoxybenzoyl)piperidin-3-yl]propan-1-one is COc1cccc(C(=O)N2CCC[C@@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)c1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-3-[(3S)-1-(3-methoxybenzoyl)piperidin-3-yl]propan-1-one?
The InChIKey is COTMVXBPVSVYST-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-33-25-11-5-10-24(19-25)27(32)30-14-6-9-23(21-30)12-13-26(31)29-17-15-28(16-18-29)20-22-7-3-2-4-8-22/h2-5,7-8,10-11,19,23H,6,9,12-18,20-21H2,1H3/t23-/m0/s1.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-3-[(3S)-1-(3-methoxybenzoyl)piperidin-3-yl]propan-1-one?
1-(4-benzylpiperazin-1-yl)-3-[(3S)-1-(3-methoxybenzoyl)piperidin-3-yl]propan-1-one has a molecular weight of 449.60 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-3-[(3S)-1-(3-methoxybenzoyl)piperidin-3-yl]propan-1-one is sourced from PubChem (CID 25278100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).