(5S)-5-[4-(2-methylphenyl)piperazine-1-carbonyl]-1-(2-phenylethyl)piperidin-2-one

C25H31N3O2 — CID 42198000

IUPAC(5S)-5-[4-(2-methylphenyl)piperazine-1-carbonyl]-1-(2-phenylethyl)piperidin-2-one
SMILESCc1ccccc1N1CCN(C(=O)[C@H]2CCC(=O)N(CCc3ccccc3)C2)CC1
InChIInChI=1S/C25H31N3O2/c1-20-7-5-6-10-23(20)26-15-17-27(18-16-26)25(30)22-11-12-24(29)28(19-22)14-13-21-8-3-2-4-9-21/h2-10,22H,11-19H2,1H3/t22-/m0/s1
InChIKeyVQJOZJNCTAVWMQ-QFIPXVFZSA-N
MW405.54 g/mol
LogP3.12
Rot. Bonds5

About (5S)-5-[4-(2-methylphenyl)piperazine-1-carbonyl]-1-(2-phenylethyl)piperidin-2-one

(5S)-5-[4-(2-methylphenyl)piperazine-1-carbonyl]-1-(2-phenylethyl)piperidin-2-one (PubChem CID 42198000) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is (5S)-5-[4-(2-methylphenyl)piperazine-1-carbonyl]-1-(2-phenylethyl)piperidin-2-one.

Molecular Properties

Compound Name(5S)-5-[4-(2-methylphenyl)piperazine-1-carbonyl]-1-(2-phenylethyl)piperidin-2-one
PubChem CID42198000
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name(5S)-5-[4-(2-methylphenyl)piperazine-1-carbonyl]-1-(2-phenylethyl)piperidin-2-one
SMILESCc1ccccc1N1CCN(C(=O)[C@H]2CCC(=O)N(CCc3ccccc3)C2)CC1
InChIInChI=1S/C25H31N3O2/c1-20-7-5-6-10-23(20)26-15-17-27(18-16-26)25(30)22-11-12-24(29)28(19-22)14-13-21-8-3-2-4-9-21/h2-10,22H,11-19H2,1H3/t22-/m0/s1
InChIKeyVQJOZJNCTAVWMQ-QFIPXVFZSA-N
XLogP3.12
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[4-(2-methylphenyl)piperazine-1-carbonyl]-1-(2-phenylethyl)piperidin-2-one?
The IUPAC name of (5S)-5-[4-(2-methylphenyl)piperazine-1-carbonyl]-1-(2-phenylethyl)piperidin-2-one (CID 42198000) is (5S)-5-[4-(2-methylphenyl)piperazine-1-carbonyl]-1-(2-phenylethyl)piperidin-2-one.
What is the SMILES notation for (5S)-5-[4-(2-methylphenyl)piperazine-1-carbonyl]-1-(2-phenylethyl)piperidin-2-one?
The canonical SMILES for (5S)-5-[4-(2-methylphenyl)piperazine-1-carbonyl]-1-(2-phenylethyl)piperidin-2-one is Cc1ccccc1N1CCN(C(=O)[C@H]2CCC(=O)N(CCc3ccccc3)C2)CC1.
What is the InChIKey of (5S)-5-[4-(2-methylphenyl)piperazine-1-carbonyl]-1-(2-phenylethyl)piperidin-2-one?
The InChIKey is VQJOZJNCTAVWMQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-20-7-5-6-10-23(20)26-15-17-27(18-16-26)25(30)22-11-12-24(29)28(19-22)14-13-21-8-3-2-4-9-21/h2-10,22H,11-19H2,1H3/t22-/m0/s1.
What are the key properties of (5S)-5-[4-(2-methylphenyl)piperazine-1-carbonyl]-1-(2-phenylethyl)piperidin-2-one?
(5S)-5-[4-(2-methylphenyl)piperazine-1-carbonyl]-1-(2-phenylethyl)piperidin-2-one has a molecular weight of 405.54 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[4-(2-methylphenyl)piperazine-1-carbonyl]-1-(2-phenylethyl)piperidin-2-one is sourced from PubChem (CID 42198000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).