1-[4-(oxan-2-ylmethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one

C20H30N2O2 — CID 84586067

IUPAC1-[4-(oxan-2-ylmethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCCN(CC2CCCCO2)CC1
InChIInChI=1S/C20H30N2O2/c23-20(11-10-18-7-2-1-3-8-18)22-13-6-12-21(14-15-22)17-19-9-4-5-16-24-19/h1-3,7-8,19H,4-6,9-17H2
InChIKeyGITWAELRMNQJBT-UHFFFAOYSA-N
MW330.47 g/mol
LogP2.72
Rot. Bonds5

About 1-[4-(oxan-2-ylmethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one

1-[4-(oxan-2-ylmethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one (PubChem CID 84586067) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is 1-[4-(oxan-2-ylmethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-(oxan-2-ylmethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
PubChem CID84586067
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name1-[4-(oxan-2-ylmethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCCN(CC2CCCCO2)CC1
InChIInChI=1S/C20H30N2O2/c23-20(11-10-18-7-2-1-3-8-18)22-13-6-12-21(14-15-22)17-19-9-4-5-16-24-19/h1-3,7-8,19H,4-6,9-17H2
InChIKeyGITWAELRMNQJBT-UHFFFAOYSA-N
XLogP2.72
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-3-phenylpropan-1-one
CID 121054041
1-[4-[2-(oxolan-2-yl)acetyl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 71975296
1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone
CID 55689796
4-(oxolan-2-ylmethyl)-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 75889826
N-[3-oxo-3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]benzamide
CID 51151985
4-oxo-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]butanoic acid
CID 60662642
3-(1,3-benzoxazol-2-yl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]propan-1-one
CID 9120127
3-(3-chlorophenyl)-1-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]propan-1-one
CID 122337025
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-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-2-phenylethanone
CID 121054039
1-[4-(3-hydroxypropyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 111916363

Frequently Asked Questions

What is the IUPAC name of 1-[4-(oxan-2-ylmethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[4-(oxan-2-ylmethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one (CID 84586067) is 1-[4-(oxan-2-ylmethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[4-(oxan-2-ylmethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[4-(oxan-2-ylmethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one is O=C(CCc1ccccc1)N1CCCN(CC2CCCCO2)CC1.
What is the InChIKey of 1-[4-(oxan-2-ylmethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one?
The InChIKey is GITWAELRMNQJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2/c23-20(11-10-18-7-2-1-3-8-18)22-13-6-12-21(14-15-22)17-19-9-4-5-16-24-19/h1-3,7-8,19H,4-6,9-17H2.
What are the key properties of 1-[4-(oxan-2-ylmethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one?
1-[4-(oxan-2-ylmethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one has a molecular weight of 330.47 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(oxan-2-ylmethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 84586067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).