1-[4-(2-hydroxy-3-phenylmethoxypropyl)-1,4-diazepan-1-yl]ethanone

C17H26N2O3 — CID 17471466

IUPAC1-[4-(2-hydroxy-3-phenylmethoxypropyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(CC(O)COCc2ccccc2)CC1
InChIInChI=1S/C17H26N2O3/c1-15(20)19-9-5-8-18(10-11-19)12-17(21)14-22-13-16-6-3-2-4-7-16/h2-4,6-7,17,21H,5,8-14H2,1H3
InChIKeyWYONIYRYJFYAGS-UHFFFAOYSA-N
MW306.41 g/mol
LogP1.12
Rot. Bonds6

About 1-[4-(2-hydroxy-3-phenylmethoxypropyl)-1,4-diazepan-1-yl]ethanone

1-[4-(2-hydroxy-3-phenylmethoxypropyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 17471466) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-[4-(2-hydroxy-3-phenylmethoxypropyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2-hydroxy-3-phenylmethoxypropyl)-1,4-diazepan-1-yl]ethanone
PubChem CID17471466
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name1-[4-(2-hydroxy-3-phenylmethoxypropyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(CC(O)COCc2ccccc2)CC1
InChIInChI=1S/C17H26N2O3/c1-15(20)19-9-5-8-18(10-11-19)12-17(21)14-22-13-16-6-3-2-4-7-16/h2-4,6-7,17,21H,5,8-14H2,1H3
InChIKeyWYONIYRYJFYAGS-UHFFFAOYSA-N
XLogP1.12
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-phenylmethoxy-3-pyrrolidin-1-ylpropan-2-ol
CID 740501
1-phenylmethoxy-3-pyrrolidin-1-ylpropan-2-ol chloride
CID 53346846
1-phenylmethoxy-3-piperidin-1-ylpropan-2-ol
CID 2769742
ethyl 4-(2-hydroxy-3-phenylmethoxypropyl)piperazine-1-carboxylate;hydrochloride
CID 2770557
ethyl 4-(2-hydroxy-3-phenylmethoxypropyl)piperazine-1-carboxylate chloride
CID 46863744
1-phenylmethoxy-3-piperidin-1-ylpropan-2-ol chloride
CID 21236635
tert-butyl 4-(2-hydroxy-3-phenylmethoxypropyl)piperazine-1-carboxylate
CID 102417588
1-[(2S)-2-hydroxy-3-phenylmethoxypropyl]piperidin-4-one
CID 95357977
1-(4-methylazepan-1-yl)-3-phenylmethoxypropan-2-ol
CID 62045632
1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-phenylmethoxypropan-2-ol dichloride
CID 21236661
1-(4-methylpiperidin-1-yl)-3-phenylmethoxypropan-2-ol
CID 2834350
(2R)-1-(4-benzylpiperidin-1-yl)-3-phenylmethoxypropan-2-ol
CID 780314

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxy-3-phenylmethoxypropyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(2-hydroxy-3-phenylmethoxypropyl)-1,4-diazepan-1-yl]ethanone (CID 17471466) is 1-[4-(2-hydroxy-3-phenylmethoxypropyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(2-hydroxy-3-phenylmethoxypropyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(2-hydroxy-3-phenylmethoxypropyl)-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(CC(O)COCc2ccccc2)CC1.
What is the InChIKey of 1-[4-(2-hydroxy-3-phenylmethoxypropyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is WYONIYRYJFYAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-15(20)19-9-5-8-18(10-11-19)12-17(21)14-22-13-16-6-3-2-4-7-16/h2-4,6-7,17,21H,5,8-14H2,1H3.
What are the key properties of 1-[4-(2-hydroxy-3-phenylmethoxypropyl)-1,4-diazepan-1-yl]ethanone?
1-[4-(2-hydroxy-3-phenylmethoxypropyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 306.41 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxy-3-phenylmethoxypropyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 17471466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).