3-(2-chlorophenyl)-1-[4-(3-hydroxy-3-methylbutyl)-1,4-diazepan-1-yl]propan-1-one

C19H29ClN2O2 — CID 137341785

IUPAC3-(2-chlorophenyl)-1-[4-(3-hydroxy-3-methylbutyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCC(C)(O)CCN1CCCN(C(=O)CCc2ccccc2Cl)CC1
InChIInChI=1S/C19H29ClN2O2/c1-19(2,24)10-13-21-11-5-12-22(15-14-21)18(23)9-8-16-6-3-4-7-17(16)20/h3-4,6-7,24H,5,8-15H2,1-2H3
InChIKeyJZYJIAMHXDWCMU-UHFFFAOYSA-N
MW352.91 g/mol
LogP2.97
Rot. Bonds6

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

3-(2-chlorophenyl)-1-[4-(3-hydroxy-3-methylbutyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 137341785) has the molecular formula C19H29ClN2O2 and a molecular weight of 352.91 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-[4-(3-hydroxy-3-methylbutyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1-[4-(3-hydroxy-3-methylbutyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID137341785
Molecular FormulaC19H29ClN2O2
Molecular Weight352.91 g/mol
Exact Mass352.19
IUPAC Name3-(2-chlorophenyl)-1-[4-(3-hydroxy-3-methylbutyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCC(C)(O)CCN1CCCN(C(=O)CCc2ccccc2Cl)CC1
InChIInChI=1S/C19H29ClN2O2/c1-19(2,24)10-13-21-11-5-12-22(15-14-21)18(23)9-8-16-6-3-4-7-17(16)20/h3-4,6-7,24H,5,8-15H2,1-2H3
InChIKeyJZYJIAMHXDWCMU-UHFFFAOYSA-N
XLogP2.97
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.91
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(2-chlorophenyl)propanoyl]-4-(2-piperidin-1-ylethyl)-1,4-diazepan-5-one
CID 28786188
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1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-(2-chlorophenyl)ethanone
CID 63394834
1-[4-(3-hydroxy-3-methylbutyl)-1,4-diazepan-1-yl]ethanone
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3-(2-aminophenyl)-1-[4-(3,3-dimethylbutyl)piperazin-1-yl]propan-1-one
CID 120612625
1-[4-[3-(2-chlorophenyl)propanoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 55564526
3-(2-chlorophenyl)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one
CID 51252212
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CID 155511120
3-(2-chlorophenyl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 37350811
1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 63393576
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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1-[4-(3-hydroxy-3-methylbutyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-(2-chlorophenyl)-1-[4-(3-hydroxy-3-methylbutyl)-1,4-diazepan-1-yl]propan-1-one (CID 137341785) is 3-(2-chlorophenyl)-1-[4-(3-hydroxy-3-methylbutyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-chlorophenyl)-1-[4-(3-hydroxy-3-methylbutyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-(2-chlorophenyl)-1-[4-(3-hydroxy-3-methylbutyl)-1,4-diazepan-1-yl]propan-1-one is CC(C)(O)CCN1CCCN(C(=O)CCc2ccccc2Cl)CC1.
What is the InChIKey of 3-(2-chlorophenyl)-1-[4-(3-hydroxy-3-methylbutyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is JZYJIAMHXDWCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN2O2/c1-19(2,24)10-13-21-11-5-12-22(15-14-21)18(23)9-8-16-6-3-4-7-17(16)20/h3-4,6-7,24H,5,8-15H2,1-2H3.
What are the key properties of 3-(2-chlorophenyl)-1-[4-(3-hydroxy-3-methylbutyl)-1,4-diazepan-1-yl]propan-1-one?
3-(2-chlorophenyl)-1-[4-(3-hydroxy-3-methylbutyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 352.91 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-1-[4-(3-hydroxy-3-methylbutyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 137341785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).