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

C17H26N2O3 — CID 110899785

IUPAC1-[4-(2-hydroxy-3-phenoxypropyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(CC(O)COc2ccccc2)CC1
InChIInChI=1S/C17H26N2O3/c1-2-17(21)19-10-6-9-18(11-12-19)13-15(20)14-22-16-7-4-3-5-8-16/h3-5,7-8,15,20H,2,6,9-14H2,1H3
InChIKeyRXIGRBJLKSXFKS-UHFFFAOYSA-N
MW306.41 g/mol
LogP1.37
Rot. Bonds6

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

1-[4-(2-hydroxy-3-phenoxypropyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 110899785) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-[4-(2-hydroxy-3-phenoxypropyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(2-hydroxy-3-phenoxypropyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID110899785
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name1-[4-(2-hydroxy-3-phenoxypropyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(CC(O)COc2ccccc2)CC1
InChIInChI=1S/C17H26N2O3/c1-2-17(21)19-10-6-9-18(11-12-19)13-15(20)14-22-16-7-4-3-5-8-16/h3-5,7-8,15,20H,2,6,9-14H2,1H3
InChIKeyRXIGRBJLKSXFKS-UHFFFAOYSA-N
XLogP1.37
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 ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[2-hydroxy-3-(4-phenylphenoxy)propyl]-1,4-diazepan-1-yl]propan-1-one
CID 87021862
1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 120704605
hydron;1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-2-phenoxyethanone;chloride
CID 649806
(2S)-2-amino-1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]butan-1-one
CID 119881232
1-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-1-yl]propan-1-one
CID 110899794
cyclopentyl-[4-[(2R)-2-hydroxy-3-phenoxypropyl]piperazin-1-yl]methanone
CID 95934856
2-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]acetic acid
CID 119135376
[4-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-1-yl]-phenylmethanone
CID 78849354
(E)-1-[4-[(2R)-2-hydroxy-3-phenoxypropyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 1119139
[4-[(2R)-2-hydroxy-3-phenoxypropyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 1119141
1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-4-phenoxybutan-1-one
CID 95348965
[1-(2-hydroxy-3-phenoxypropyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 110882103

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxy-3-phenoxypropyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 1-[4-(2-hydroxy-3-phenoxypropyl)-1,4-diazepan-1-yl]propan-1-one (CID 110899785) is 1-[4-(2-hydroxy-3-phenoxypropyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(2-hydroxy-3-phenoxypropyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(2-hydroxy-3-phenoxypropyl)-1,4-diazepan-1-yl]propan-1-one is CCC(=O)N1CCCN(CC(O)COc2ccccc2)CC1.
What is the InChIKey of 1-[4-(2-hydroxy-3-phenoxypropyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is RXIGRBJLKSXFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-2-17(21)19-10-6-9-18(11-12-19)13-15(20)14-22-16-7-4-3-5-8-16/h3-5,7-8,15,20H,2,6,9-14H2,1H3.
What are the key properties of 1-[4-(2-hydroxy-3-phenoxypropyl)-1,4-diazepan-1-yl]propan-1-one?
1-[4-(2-hydroxy-3-phenoxypropyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 306.41 g/mol, XLogP of 1.37, 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-phenoxypropyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 110899785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).