2-[(1-benzylpiperidin-4-yl)amino]-1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]ethanone

C33H38Cl2N4O2 — CID 10145229

IUPAC2-[(1-benzylpiperidin-4-yl)amino]-1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]ethanone
SMILESCc1cc(C)cc(C(=O)N2CCN(C(=O)CNC3CCN(Cc4ccccc4)CC3)C(c3ccc(Cl)c(Cl)c3)C2)c1
InChIInChI=1S/C33H38Cl2N4O2/c1-23-16-24(2)18-27(17-23)33(41)38-14-15-39(31(22-38)26-8-9-29(34)30(35)19-26)32(40)20-36-28-10-12-37(13-11-28)21-25-6-4-3-5-7-25/h3-9,16-19,28,31,36H,10-15,20-22H2,1-2H3
InChIKeyMUQJKGMXKAWCJF-UHFFFAOYSA-N
MW593.60 g/mol
LogP5.89
Rot. Bonds7

About 2-[(1-benzylpiperidin-4-yl)amino]-1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]ethanone

2-[(1-benzylpiperidin-4-yl)amino]-1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]ethanone (PubChem CID 10145229) has the molecular formula C33H38Cl2N4O2 and a molecular weight of 593.60 g/mol. Its IUPAC name is 2-[(1-benzylpiperidin-4-yl)amino]-1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(1-benzylpiperidin-4-yl)amino]-1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]ethanone
PubChem CID10145229
Molecular FormulaC33H38Cl2N4O2
Molecular Weight593.60 g/mol
Exact Mass592.24
IUPAC Name2-[(1-benzylpiperidin-4-yl)amino]-1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]ethanone
SMILESCc1cc(C)cc(C(=O)N2CCN(C(=O)CNC3CCN(Cc4ccccc4)CC3)C(c3ccc(Cl)c(Cl)c3)C2)c1
InChIInChI=1S/C33H38Cl2N4O2/c1-23-16-24(2)18-27(17-23)33(41)38-14-15-39(31(22-38)26-8-9-29(34)30(35)19-26)32(40)20-36-28-10-12-37(13-11-28)21-25-6-4-3-5-7-25/h3-9,16-19,28,31,36H,10-15,20-22H2,1-2H3
InChIKeyMUQJKGMXKAWCJF-UHFFFAOYSA-N
XLogP5.89
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.60
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpiperidin-4-yl)amino]-1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(1-benzylpiperidin-4-yl)amino]-1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]ethanone (CID 10145229) is 2-[(1-benzylpiperidin-4-yl)amino]-1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(1-benzylpiperidin-4-yl)amino]-1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(1-benzylpiperidin-4-yl)amino]-1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]ethanone is Cc1cc(C)cc(C(=O)N2CCN(C(=O)CNC3CCN(Cc4ccccc4)CC3)C(c3ccc(Cl)c(Cl)c3)C2)c1.
What is the InChIKey of 2-[(1-benzylpiperidin-4-yl)amino]-1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]ethanone?
The InChIKey is MUQJKGMXKAWCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38Cl2N4O2/c1-23-16-24(2)18-27(17-23)33(41)38-14-15-39(31(22-38)26-8-9-29(34)30(35)19-26)32(40)20-36-28-10-12-37(13-11-28)21-25-6-4-3-5-7-25/h3-9,16-19,28,31,36H,10-15,20-22H2,1-2H3.
What are the key properties of 2-[(1-benzylpiperidin-4-yl)amino]-1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]ethanone?
2-[(1-benzylpiperidin-4-yl)amino]-1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]ethanone has a molecular weight of 593.60 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylpiperidin-4-yl)amino]-1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 10145229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).