1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methoxy-2-phenylethanone

C16H24N2O3 — CID 63310259

IUPAC1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methoxy-2-phenylethanone
SMILESCOC(C(=O)N1CCCN(CCO)CC1)c1ccccc1
InChIInChI=1S/C16H24N2O3/c1-21-15(14-6-3-2-4-7-14)16(20)18-9-5-8-17(10-11-18)12-13-19/h2-4,6-7,15,19H,5,8-13H2,1H3
InChIKeyGMSBWUVZXFLILM-UHFFFAOYSA-N
MW292.38 g/mol
LogP0.90
Rot. Bonds5

About 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methoxy-2-phenylethanone

1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methoxy-2-phenylethanone (PubChem CID 63310259) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methoxy-2-phenylethanone.

Molecular Properties

Compound Name1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methoxy-2-phenylethanone
PubChem CID63310259
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methoxy-2-phenylethanone
SMILESCOC(C(=O)N1CCCN(CCO)CC1)c1ccccc1
InChIInChI=1S/C16H24N2O3/c1-21-15(14-6-3-2-4-7-14)16(20)18-9-5-8-17(10-11-18)12-13-19/h2-4,6-7,15,19H,5,8-13H2,1H3
InChIKeyGMSBWUVZXFLILM-UHFFFAOYSA-N
XLogP0.90
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-2-phenyl-1-piperidin-1-ylethanone
CID 60775756
(2R)-2-methoxy-1-[4-[[(2R)-1-methylpiperidin-2-yl]methyl]piperazin-1-yl]-2-phenylethanone
CID 95615873
4-[(2R)-2-methoxy-2-phenylacetyl]-N-propyl-1,4-diazepane-1-carboxamide
CID 138806061
(2S)-2-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 104897534
N-ethyl-4-[(2S)-2-methoxy-2-phenylacetyl]piperazine-1-carboxamide
CID 95234927
N-ethyl-4-[(2R)-2-methoxy-2-phenylacetyl]piperazine-1-carboxamide
CID 95234926
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 63308450
2-[4-[(2R)-2-ethoxy-2-phenylacetyl]-1,4-diazepan-1-yl]acetamide
CID 95584791
3,3,3-trifluoro-1-[4-[(2S)-2-methoxy-2-phenylacetyl]piperazin-1-yl]propan-1-one
CID 94822095
1-[4-(1-aminopropan-2-yl)piperazin-1-yl]-2-methoxy-2-phenylethanone
CID 63337963
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(2-methoxyphenyl)methanone
CID 63308302
1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one
CID 43251729

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methoxy-2-phenylethanone?
The IUPAC name of 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methoxy-2-phenylethanone (CID 63310259) is 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methoxy-2-phenylethanone.
What is the SMILES notation for 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methoxy-2-phenylethanone?
The canonical SMILES for 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methoxy-2-phenylethanone is COC(C(=O)N1CCCN(CCO)CC1)c1ccccc1.
What is the InChIKey of 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methoxy-2-phenylethanone?
The InChIKey is GMSBWUVZXFLILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-21-15(14-6-3-2-4-7-14)16(20)18-9-5-8-17(10-11-18)12-13-19/h2-4,6-7,15,19H,5,8-13H2,1H3.
What are the key properties of 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methoxy-2-phenylethanone?
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methoxy-2-phenylethanone has a molecular weight of 292.38 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methoxy-2-phenylethanone is sourced from PubChem (CID 63310259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).