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

C14H20N2O2 — CID 63308450

IUPAC[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCCN(CCO)CC1
InChIInChI=1S/C14H20N2O2/c17-12-11-15-7-4-8-16(10-9-15)14(18)13-5-2-1-3-6-13/h1-3,5-6,17H,4,7-12H2
InChIKeyRMZOJKVZKVQFMH-UHFFFAOYSA-N
MW248.33 g/mol
LogP0.83
Rot. Bonds3

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

[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-phenylmethanone (PubChem CID 63308450) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is [4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-phenylmethanone
PubChem CID63308450
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCCN(CCO)CC1
InChIInChI=1S/C14H20N2O2/c17-12-11-15-7-4-8-16(10-9-15)14(18)13-5-2-1-3-6-13/h1-3,5-6,17H,4,7-12H2
InChIKeyRMZOJKVZKVQFMH-UHFFFAOYSA-N
XLogP0.83
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(2-chloroethyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 63394874
2-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzoic acid
CID 107214390
[3-(aminomethyl)phenyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107211774
(2,6-dihydroxyphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107689707
3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 63308703
3-(4-benzoylpiperazin-1-yl)propanoic acid
CID 2050697
phenyl-[4-(3-phenylmethoxypropyl)-1,4-diazepan-1-yl]methanone
CID 138387446
[4-(2-hydroxyethyl)piperazin-1-yl]-naphthalen-2-ylmethanone
CID 43390847
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(2-methoxyphenyl)methanone
CID 63308302
(2-fluoro-4-pyridinyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107216895
1-(4-benzoyl-1,4-diazepan-1-yl)ethanone
CID 44603157
[4-[2-(2-fluorophenyl)sulfanylethyl]-1,4-diazepan-1-yl]-phenylmethanone
CID 78848999

Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-phenylmethanone?
The IUPAC name of [4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-phenylmethanone (CID 63308450) is [4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-phenylmethanone.
What is the SMILES notation for [4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-phenylmethanone?
The canonical SMILES for [4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCCN(CCO)CC1.
What is the InChIKey of [4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-phenylmethanone?
The InChIKey is RMZOJKVZKVQFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c17-12-11-15-7-4-8-16(10-9-15)14(18)13-5-2-1-3-6-13/h1-3,5-6,17H,4,7-12H2.
What are the key properties of [4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-phenylmethanone?
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-phenylmethanone has a molecular weight of 248.33 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-phenylmethanone is sourced from PubChem (CID 63308450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).