(5R,6R)-1-ethyl-5-(4-methyl-1,4-diazepane-1-carbonyl)-6-(4-methylphenyl)piperidin-2-one

C21H31N3O2 — CID 110087385

IUPAC(5R,6R)-1-ethyl-5-(4-methyl-1,4-diazepane-1-carbonyl)-6-(4-methylphenyl)piperidin-2-one
SMILESCCN1C(=O)CC[C@@H](C(=O)N2CCCN(C)CC2)[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C21H31N3O2/c1-4-24-19(25)11-10-18(20(24)17-8-6-16(2)7-9-17)21(26)23-13-5-12-22(3)14-15-23/h6-9,18,20H,4-5,10-15H2,1-3H3/t18-,20+/m1/s1
InChIKeyKFJVDEDQOIUXLL-QUCCMNQESA-N
MW357.50 g/mol
LogP2.46
Rot. Bonds3

About (5R,6R)-1-ethyl-5-(4-methyl-1,4-diazepane-1-carbonyl)-6-(4-methylphenyl)piperidin-2-one

(5R,6R)-1-ethyl-5-(4-methyl-1,4-diazepane-1-carbonyl)-6-(4-methylphenyl)piperidin-2-one (PubChem CID 110087385) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is (5R,6R)-1-ethyl-5-(4-methyl-1,4-diazepane-1-carbonyl)-6-(4-methylphenyl)piperidin-2-one.

Molecular Properties

Compound Name(5R,6R)-1-ethyl-5-(4-methyl-1,4-diazepane-1-carbonyl)-6-(4-methylphenyl)piperidin-2-one
PubChem CID110087385
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name(5R,6R)-1-ethyl-5-(4-methyl-1,4-diazepane-1-carbonyl)-6-(4-methylphenyl)piperidin-2-one
SMILESCCN1C(=O)CC[C@@H](C(=O)N2CCCN(C)CC2)[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C21H31N3O2/c1-4-24-19(25)11-10-18(20(24)17-8-6-16(2)7-9-17)21(26)23-13-5-12-22(3)14-15-23/h6-9,18,20H,4-5,10-15H2,1-3H3/t18-,20+/m1/s1
InChIKeyKFJVDEDQOIUXLL-QUCCMNQESA-N
XLogP2.46
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5R,6R)-1-ethyl-5-(4-methyl-1,4-diazepane-1-carbonyl)-6-(4-methylphenyl)piperidin-2-one with MolForge

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Related Compounds

(5R,6R)-6-(4-chlorophenyl)-1-ethyl-5-(4-methyl-1,4-diazepane-1-carbonyl)piperidin-2-one
CID 110087389
(5R,6R)-1-ethyl-6-(3-methoxyphenyl)-5-(4-methyl-1,4-diazepane-1-carbonyl)piperidin-2-one
CID 110087742
(5R,6S)-1-methyl-6-(4-methylphenyl)-5-(piperidine-1-carbonyl)piperidin-2-one
CID 95738417
(5R,6R)-1-methyl-6-(4-methylphenyl)-5-(piperidine-1-carbonyl)piperidin-2-one
CID 95738418
(5R,6R)-1-ethyl-6-(2-methylphenyl)-5-(pyrrolidine-1-carbonyl)piperidin-2-one
CID 110086882
(2R,3R)-1-ethyl-2-(4-methylphenyl)-6-oxo-N-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-3-carboxamide
CID 127244533
(5R,6R)-6-(2,4-dimethoxyphenyl)-1-ethyl-5-(4-methylpiperazine-1-carbonyl)piperidin-2-one
CID 110087617
(2R,3R)-1-ethyl-N-(2-methoxyethyl)-N-methyl-2-(4-methylphenyl)-6-oxopiperidine-3-carboxamide
CID 110087251
(5R,6S)-5-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]-1-methyl-6-(4-methylphenyl)piperidin-2-one
CID 98768946
(4S,5R)-4-(azepane-1-carbonyl)-1-methyl-5-(4-methylphenyl)pyrrolidin-2-one
CID 97457246
(5R,6R)-1-ethyl-6-(2-methylphenyl)-5-(morpholine-4-carbonyl)piperidin-2-one
CID 110086869
(5R,6R)-1-ethyl-6-(3-methoxyphenyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)piperidin-2-one
CID 110087715

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-1-ethyl-5-(4-methyl-1,4-diazepane-1-carbonyl)-6-(4-methylphenyl)piperidin-2-one?
The IUPAC name of (5R,6R)-1-ethyl-5-(4-methyl-1,4-diazepane-1-carbonyl)-6-(4-methylphenyl)piperidin-2-one (CID 110087385) is (5R,6R)-1-ethyl-5-(4-methyl-1,4-diazepane-1-carbonyl)-6-(4-methylphenyl)piperidin-2-one.
What is the SMILES notation for (5R,6R)-1-ethyl-5-(4-methyl-1,4-diazepane-1-carbonyl)-6-(4-methylphenyl)piperidin-2-one?
The canonical SMILES for (5R,6R)-1-ethyl-5-(4-methyl-1,4-diazepane-1-carbonyl)-6-(4-methylphenyl)piperidin-2-one is CCN1C(=O)CC[C@@H](C(=O)N2CCCN(C)CC2)[C@@H]1c1ccc(C)cc1.
What is the InChIKey of (5R,6R)-1-ethyl-5-(4-methyl-1,4-diazepane-1-carbonyl)-6-(4-methylphenyl)piperidin-2-one?
The InChIKey is KFJVDEDQOIUXLL-QUCCMNQESA-N. The full InChI is InChI=1S/C21H31N3O2/c1-4-24-19(25)11-10-18(20(24)17-8-6-16(2)7-9-17)21(26)23-13-5-12-22(3)14-15-23/h6-9,18,20H,4-5,10-15H2,1-3H3/t18-,20+/m1/s1.
What are the key properties of (5R,6R)-1-ethyl-5-(4-methyl-1,4-diazepane-1-carbonyl)-6-(4-methylphenyl)piperidin-2-one?
(5R,6R)-1-ethyl-5-(4-methyl-1,4-diazepane-1-carbonyl)-6-(4-methylphenyl)piperidin-2-one has a molecular weight of 357.50 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-1-ethyl-5-(4-methyl-1,4-diazepane-1-carbonyl)-6-(4-methylphenyl)piperidin-2-one is sourced from PubChem (CID 110087385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).