1-(4-benzylpiperazin-1-yl)-3-[(3R)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]propan-1-one

C27H37N3O2 — CID 28767056

IUPAC1-(4-benzylpiperazin-1-yl)-3-[(3R)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]propan-1-one
SMILESCOc1ccc(CN2CCC[C@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)cc1
InChIInChI=1S/C27H37N3O2/c1-32-26-12-9-25(10-13-26)22-29-15-5-8-24(21-29)11-14-27(31)30-18-16-28(17-19-30)20-23-6-3-2-4-7-23/h2-4,6-7,9-10,12-13,24H,5,8,11,14-22H2,1H3/t24-/m1/s1
InChIKeyKTOHRJCMWLSQBX-XMMPIXPASA-N
MW435.61 g/mol
LogP4.03
Rot. Bonds8

About 1-(4-benzylpiperazin-1-yl)-3-[(3R)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]propan-1-one

1-(4-benzylpiperazin-1-yl)-3-[(3R)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]propan-1-one (PubChem CID 28767056) has the molecular formula C27H37N3O2 and a molecular weight of 435.61 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-3-[(3R)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]propan-1-one.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-3-[(3R)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]propan-1-one
PubChem CID28767056
Molecular FormulaC27H37N3O2
Molecular Weight435.61 g/mol
Exact Mass435.29
IUPAC Name1-(4-benzylpiperazin-1-yl)-3-[(3R)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]propan-1-one
SMILESCOc1ccc(CN2CCC[C@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)cc1
InChIInChI=1S/C27H37N3O2/c1-32-26-12-9-25(10-13-26)22-29-15-5-8-24(21-29)11-14-27(31)30-18-16-28(17-19-30)20-23-6-3-2-4-7-23/h2-4,6-7,9-10,12-13,24H,5,8,11,14-22H2,1H3/t24-/m1/s1
InChIKeyKTOHRJCMWLSQBX-XMMPIXPASA-N
XLogP4.03
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4-benzylpiperazin-1-yl)-3-[(3R)-1-[(4-methoxyphenyl)methyl]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-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl]propan-1-one
CID 45187773
1-(4-benzylpiperazin-1-yl)-3-(1-propylpiperidin-3-yl)propan-1-one
CID 45196701
1-(4-benzylpiperazin-1-yl)-3-[1-[(2-methylphenyl)methyl]piperidin-3-yl]propan-1-one
CID 45184042
1-(4-benzylpiperazin-1-yl)-3-[(3S)-1-(3-methoxybenzoyl)piperidin-3-yl]propan-1-one
CID 25278100
1-(4-benzylpiperazin-1-yl)-3-[1-(pyridin-3-ylmethyl)piperidin-3-yl]propan-1-one
CID 45189885
methyl 3-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]propanoate
CID 83982822
1-(4-benzylpiperazin-1-yl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]propan-1-one
CID 45188039
1-(4-benzyl-1,4-diazepan-1-yl)-3-cyclopentylpropan-1-one
CID 23768554
3-[(3S)-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 29153719
1-(4-benzylpiperazin-1-yl)-3-[1-(cyclopentene-1-carbonyl)piperidin-3-yl]propan-1-one
CID 45205436
3-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]propan-1-amine
CID 83982840
[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]methanol
CID 54793850

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-[(3R)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]propan-1-one?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-[(3R)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]propan-1-one (CID 28767056) is 1-(4-benzylpiperazin-1-yl)-3-[(3R)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]propan-1-one.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-3-[(3R)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]propan-1-one?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-3-[(3R)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]propan-1-one is COc1ccc(CN2CCC[C@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)cc1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-3-[(3R)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]propan-1-one?
The InChIKey is KTOHRJCMWLSQBX-XMMPIXPASA-N. The full InChI is InChI=1S/C27H37N3O2/c1-32-26-12-9-25(10-13-26)22-29-15-5-8-24(21-29)11-14-27(31)30-18-16-28(17-19-30)20-23-6-3-2-4-7-23/h2-4,6-7,9-10,12-13,24H,5,8,11,14-22H2,1H3/t24-/m1/s1.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-3-[(3R)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]propan-1-one?
1-(4-benzylpiperazin-1-yl)-3-[(3R)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]propan-1-one has a molecular weight of 435.61 g/mol, XLogP of 4.03, 8 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-[(3R)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]propan-1-one is sourced from PubChem (CID 28767056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).