1-[4-(3-hydroxypropyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one

C17H26N2O2 — CID 111916363

IUPAC1-[4-(3-hydroxypropyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCCN(CCCO)CC1
InChIInChI=1S/C17H26N2O2/c20-15-5-11-18-10-4-12-19(14-13-18)17(21)9-8-16-6-2-1-3-7-16/h1-3,6-7,20H,4-5,8-15H2
InChIKeySIYRPPISZKZWRA-UHFFFAOYSA-N
MW290.41 g/mol
LogP1.54
Rot. Bonds6

About 1-[4-(3-hydroxypropyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one

1-[4-(3-hydroxypropyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one (PubChem CID 111916363) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-[4-(3-hydroxypropyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-(3-hydroxypropyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
PubChem CID111916363
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name1-[4-(3-hydroxypropyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCCN(CCCO)CC1
InChIInChI=1S/C17H26N2O2/c20-15-5-11-18-10-4-12-19(14-13-18)17(21)9-8-16-6-2-1-3-7-16/h1-3,6-7,20H,4-5,8-15H2
InChIKeySIYRPPISZKZWRA-UHFFFAOYSA-N
XLogP1.54
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 80665528
1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 63393576
1-[4-(3-oxo-3-piperazin-1-ylpropyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 120981256
1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 70779237
1-[4-(2-benzhydryloxyethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 10551204
3-phenyl-1-[4-(2-pyridin-2-ylethyl)-1,4-diazepan-1-yl]propan-1-one
CID 71923297
1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 113073687
1-[4-oxo-4-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]butyl]pyrrolidin-2-one
CID 70735584
1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 113073570
1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 70745575
ethane;1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 90907944
2-chloro-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
CID 12563664

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-hydroxypropyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[4-(3-hydroxypropyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one (CID 111916363) is 1-[4-(3-hydroxypropyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[4-(3-hydroxypropyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[4-(3-hydroxypropyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one is O=C(CCc1ccccc1)N1CCCN(CCCO)CC1.
What is the InChIKey of 1-[4-(3-hydroxypropyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one?
The InChIKey is SIYRPPISZKZWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c20-15-5-11-18-10-4-12-19(14-13-18)17(21)9-8-16-6-2-1-3-7-16/h1-3,6-7,20H,4-5,8-15H2.
What are the key properties of 1-[4-(3-hydroxypropyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one?
1-[4-(3-hydroxypropyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one has a molecular weight of 290.41 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-hydroxypropyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 111916363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).