(2R)-2-(3-chlorophenyl)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]propan-1-one

C17H25ClN2O2 — CID 96510176

IUPAC(2R)-2-(3-chlorophenyl)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCOCCN1CCCN(C(=O)[C@H](C)c2cccc(Cl)c2)CC1
InChIInChI=1S/C17H25ClN2O2/c1-14(15-5-3-6-16(18)13-15)17(21)20-8-4-7-19(9-10-20)11-12-22-2/h3,5-6,13-14H,4,7-12H2,1-2H3/t14-/m1/s1
InChIKeyYIKIWXMNTDYLKJ-CQSZACIVSA-N
MW324.85 g/mol
LogP2.62
Rot. Bonds5

About (2R)-2-(3-chlorophenyl)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]propan-1-one

(2R)-2-(3-chlorophenyl)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 96510176) has the molecular formula C17H25ClN2O2 and a molecular weight of 324.85 g/mol. Its IUPAC name is (2R)-2-(3-chlorophenyl)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-(3-chlorophenyl)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID96510176
Molecular FormulaC17H25ClN2O2
Molecular Weight324.85 g/mol
Exact Mass324.16
IUPAC Name(2R)-2-(3-chlorophenyl)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCOCCN1CCCN(C(=O)[C@H](C)c2cccc(Cl)c2)CC1
InChIInChI=1S/C17H25ClN2O2/c1-14(15-5-3-6-16(18)13-15)17(21)20-8-4-7-19(9-10-20)11-12-22-2/h3,5-6,13-14H,4,7-12H2,1-2H3/t14-/m1/s1
InChIKeyYIKIWXMNTDYLKJ-CQSZACIVSA-N
XLogP2.62
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.85
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2R)-2-(3-chlorophenyl)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]propan-1-one with MolForge

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Related Compounds

(2S)-2-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 104897534
(2S)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-phenyl-2-pyrazol-1-ylethanone
CID 94806182
2-(3-chlorophenyl)-1-piperazin-1-ylpropan-1-one
CID 82511839
(2R)-2-(3,4-difluorophenoxy)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]propan-1-one
CID 96545944
2,2-difluoro-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]ethanone
CID 103515228
1-[(2R)-2-(3-chlorophenyl)propanoyl]piperidine-4-carboxylic acid
CID 125134350
2-(3-chlorophenoxy)-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one
CID 43391609
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3-chlorophenyl)propan-1-one
CID 119520449
2-(3-chlorophenyl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119624978
4-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-methylbutan-1-one
CID 80543262
1-(4-benzyl-1,4-diazepan-1-yl)-3-methoxy-2-methylpropan-1-one
CID 136523621
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methoxy-2-phenylethanone
CID 63310259

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-chlorophenyl)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of (2R)-2-(3-chlorophenyl)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]propan-1-one (CID 96510176) is (2R)-2-(3-chlorophenyl)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-(3-chlorophenyl)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-(3-chlorophenyl)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]propan-1-one is COCCN1CCCN(C(=O)[C@H](C)c2cccc(Cl)c2)CC1.
What is the InChIKey of (2R)-2-(3-chlorophenyl)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is YIKIWXMNTDYLKJ-CQSZACIVSA-N. The full InChI is InChI=1S/C17H25ClN2O2/c1-14(15-5-3-6-16(18)13-15)17(21)20-8-4-7-19(9-10-20)11-12-22-2/h3,5-6,13-14H,4,7-12H2,1-2H3/t14-/m1/s1.
What are the key properties of (2R)-2-(3-chlorophenyl)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]propan-1-one?
(2R)-2-(3-chlorophenyl)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 324.85 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-chlorophenyl)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 96510176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).