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

C20H28ClN3O2 — CID 110087389

IUPAC(5R,6R)-6-(4-chlorophenyl)-1-ethyl-5-(4-methyl-1,4-diazepane-1-carbonyl)piperidin-2-one
SMILESCCN1C(=O)CC[C@@H](C(=O)N2CCCN(C)CC2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C20H28ClN3O2/c1-3-24-18(25)10-9-17(19(24)15-5-7-16(21)8-6-15)20(26)23-12-4-11-22(2)13-14-23/h5-8,17,19H,3-4,9-14H2,1-2H3/t17-,19+/m1/s1
InChIKeyCLJRLPTWTSUYIL-MJGOQNOKSA-N
MW377.92 g/mol
LogP2.80
Rot. Bonds3

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

(5R,6R)-6-(4-chlorophenyl)-1-ethyl-5-(4-methyl-1,4-diazepane-1-carbonyl)piperidin-2-one (PubChem CID 110087389) has the molecular formula C20H28ClN3O2 and a molecular weight of 377.92 g/mol. Its IUPAC name is (5R,6R)-6-(4-chlorophenyl)-1-ethyl-5-(4-methyl-1,4-diazepane-1-carbonyl)piperidin-2-one.

Molecular Properties

Compound Name(5R,6R)-6-(4-chlorophenyl)-1-ethyl-5-(4-methyl-1,4-diazepane-1-carbonyl)piperidin-2-one
PubChem CID110087389
Molecular FormulaC20H28ClN3O2
Molecular Weight377.92 g/mol
Exact Mass377.19
IUPAC Name(5R,6R)-6-(4-chlorophenyl)-1-ethyl-5-(4-methyl-1,4-diazepane-1-carbonyl)piperidin-2-one
SMILESCCN1C(=O)CC[C@@H](C(=O)N2CCCN(C)CC2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C20H28ClN3O2/c1-3-24-18(25)10-9-17(19(24)15-5-7-16(21)8-6-15)20(26)23-12-4-11-22(2)13-14-23/h5-8,17,19H,3-4,9-14H2,1-2H3/t17-,19+/m1/s1
InChIKeyCLJRLPTWTSUYIL-MJGOQNOKSA-N
XLogP2.80
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.92
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-Chloro-phenyl)-1-(1-phenyl-2-pyrrolidin-1-yl-ethyl)-1,3,4,7-tetrahydro-azepin-2-one
CID 22573206
(3S,5R)-3-(4-chlorophenyl)-N,N,8-trimethyl-8-azabicyclo[3.2.1]octane-2-carboxamide
CID 44295882
N-Benzyl-2-[(3R,4S)-4-(4-chloro-phenyl)-1-methyl-piperidin-3-yl]-N-methyl-acetamide
CID 9976459
3-(4-chlorophenyl)-N,N,8-trimethyl-8-azabicyclo[3.2.1]octane-2-carboxamide
CID 22896753
3-(4-chlorophenyl)-N,N-diethyl-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide
CID 22896754
5-{[4-(3-Chlorobenzyl)-1-piperazinyl]carbonyl}-1-cyclopentyl-2-piperidinone
CID 24791192
N-(4-chlorobenzyl)-1-cycloheptyl-6-oxo-3-piperidinecarboxamide
CID 24792074
1-(4-chlorobenzyl)-N-[2-(1-cyclohexen-1-yl)ethyl]-6-oxo-3-piperidinecarboxamide
CID 24817174
1-(4-Chlorobenzyl)-5-[(4-methyl-1-piperidinyl)carbonyl]-2-piperidinone
CID 24817781
(R)-3-(4-Chloro-phenyl)-1-(1-phenyl-2-pyrrolidin-1-yl-ethyl)-1,3,4,7-tetrahydro-azepin-2-one
CID 44395278
(2S,4R)-4-(4-chlorobenzylamino)-2-amino-5-methyl-1-(piperidin-1-yl)hexan-1-one
CID 44415906
(2S,4R)-4-(4-chlorobenzylamino)-2-amino-5-methyl-1-(piperidin-1-yl)heptan-1-one
CID 44415929

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-6-(4-chlorophenyl)-1-ethyl-5-(4-methyl-1,4-diazepane-1-carbonyl)piperidin-2-one?
The IUPAC name of (5R,6R)-6-(4-chlorophenyl)-1-ethyl-5-(4-methyl-1,4-diazepane-1-carbonyl)piperidin-2-one (CID 110087389) is (5R,6R)-6-(4-chlorophenyl)-1-ethyl-5-(4-methyl-1,4-diazepane-1-carbonyl)piperidin-2-one.
What is the SMILES notation for (5R,6R)-6-(4-chlorophenyl)-1-ethyl-5-(4-methyl-1,4-diazepane-1-carbonyl)piperidin-2-one?
The canonical SMILES for (5R,6R)-6-(4-chlorophenyl)-1-ethyl-5-(4-methyl-1,4-diazepane-1-carbonyl)piperidin-2-one is CCN1C(=O)CC[C@@H](C(=O)N2CCCN(C)CC2)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (5R,6R)-6-(4-chlorophenyl)-1-ethyl-5-(4-methyl-1,4-diazepane-1-carbonyl)piperidin-2-one?
The InChIKey is CLJRLPTWTSUYIL-MJGOQNOKSA-N. The full InChI is InChI=1S/C20H28ClN3O2/c1-3-24-18(25)10-9-17(19(24)15-5-7-16(21)8-6-15)20(26)23-12-4-11-22(2)13-14-23/h5-8,17,19H,3-4,9-14H2,1-2H3/t17-,19+/m1/s1.
What are the key properties of (5R,6R)-6-(4-chlorophenyl)-1-ethyl-5-(4-methyl-1,4-diazepane-1-carbonyl)piperidin-2-one?
(5R,6R)-6-(4-chlorophenyl)-1-ethyl-5-(4-methyl-1,4-diazepane-1-carbonyl)piperidin-2-one has a molecular weight of 377.92 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-6-(4-chlorophenyl)-1-ethyl-5-(4-methyl-1,4-diazepane-1-carbonyl)piperidin-2-one is sourced from PubChem (CID 110087389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).