1-[4-[(2S)-2-(4-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one

C20H30N2O3 — CID 95616188

IUPAC1-[4-[(2S)-2-(4-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
SMILESCOc1ccc([C@H](C)C(=O)N2CCCN(C(=O)C(C)(C)C)CC2)cc1
InChIInChI=1S/C20H30N2O3/c1-15(16-7-9-17(25-5)10-8-16)18(23)21-11-6-12-22(14-13-21)19(24)20(2,3)4/h7-10,15H,6,11-14H2,1-5H3/t15-/m0/s1
InChIKeyOFEMZXSQKVDFIF-HNNXBMFYSA-N
MW346.47 g/mol
LogP2.91
Rot. Bonds3

About 1-[4-[(2S)-2-(4-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one

1-[4-[(2S)-2-(4-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 95616188) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is 1-[4-[(2S)-2-(4-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(2S)-2-(4-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
PubChem CID95616188
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name1-[4-[(2S)-2-(4-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
SMILESCOc1ccc([C@H](C)C(=O)N2CCCN(C(=O)C(C)(C)C)CC2)cc1
InChIInChI=1S/C20H30N2O3/c1-15(16-7-9-17(25-5)10-8-16)18(23)21-11-6-12-22(14-13-21)19(24)20(2,3)4/h7-10,15H,6,11-14H2,1-5H3/t15-/m0/s1
InChIKeyOFEMZXSQKVDFIF-HNNXBMFYSA-N
XLogP2.91
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methoxyphenyl)-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 119402873
(2S)-2-(6-methoxynaphthalen-2-yl)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
CID 18292919
1-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 108545543
2-(4-methoxyphenyl)-3-methyl-1-pyrrolidin-1-ylbutan-1-one
CID 110316903
(2R)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(6-methoxynaphthalen-2-yl)propan-1-one
CID 25383842
2-chloro-2-(4-methoxyphenyl)-1-piperidin-1-ylethanone
CID 55048012
1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 17191308
(2S)-2-(4-methoxyphenyl)-1-[(3R)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
CID 95779114
(2R)-2-phenyl-1-[4-[(2R)-2-phenylpropanoyl]piperazin-1-yl]propan-1-one
CID 94855656
1-[4-(5-methoxy-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 171336024
2-(4-tert-butylphenoxy)-1-[4-[2-(4-tert-butylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 17046898
1-(4-aminopiperidin-1-yl)-2-(6-methoxynaphthalen-2-yl)propan-1-one;hydrochloride
CID 119373948

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-(4-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[(2S)-2-(4-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one (CID 95616188) is 1-[4-[(2S)-2-(4-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[(2S)-2-(4-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[(2S)-2-(4-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one is COc1ccc([C@H](C)C(=O)N2CCCN(C(=O)C(C)(C)C)CC2)cc1.
What is the InChIKey of 1-[4-[(2S)-2-(4-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is OFEMZXSQKVDFIF-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-15(16-7-9-17(25-5)10-8-16)18(23)21-11-6-12-22(14-13-21)19(24)20(2,3)4/h7-10,15H,6,11-14H2,1-5H3/t15-/m0/s1.
What are the key properties of 1-[4-[(2S)-2-(4-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
1-[4-[(2S)-2-(4-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 346.47 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-2-(4-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 95616188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).