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

C10H20N2O3 — CID 63309841

IUPAC1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCCN(CCO)CC1
InChIInChI=1S/C10H20N2O3/c1-15-9-10(14)12-4-2-3-11(5-6-12)7-8-13/h13H,2-9H2,1H3
InChIKeyCAQGGDBXIQJIKF-UHFFFAOYSA-N
MW216.28 g/mol
LogP-0.84
Rot. Bonds4

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

1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methoxyethanone (PubChem CID 63309841) has the molecular formula C10H20N2O3 and a molecular weight of 216.28 g/mol. Its IUPAC name is 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methoxyethanone
PubChem CID63309841
Molecular FormulaC10H20N2O3
Molecular Weight216.28 g/mol
Exact Mass216.15
IUPAC Name1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCCN(CCO)CC1
InChIInChI=1S/C10H20N2O3/c1-15-9-10(14)12-4-2-3-11(5-6-12)7-8-13/h13H,2-9H2,1H3
InChIKeyCAQGGDBXIQJIKF-UHFFFAOYSA-N
XLogP-0.84
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 5-0.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 61277558
1-(4-acetyl-1,4-diazepan-1-yl)-2-methoxyethanone
CID 60712313
1-[4-(2-chloroethyl)piperazin-1-yl]-2-methoxyethanone;hydrochloride
CID 82032370
2-[2-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-oxoethoxy]acetic acid
CID 61327126
2-(dimethylamino)-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]ethanone
CID 56751090
4-(2-hydroxyethyl)-N,N-dimethyl-1,4-diazepane-1-carboxamide
CID 78942634
2,2,2-trifluoro-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]ethanone
CID 108543731
3-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3-oxopropanoic acid
CID 62229918
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-(2-hydroxyphenoxy)ethanone
CID 63308669
2-(4-chlorophenoxy)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
CID 63308354
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(propan-2-ylamino)ethanone
CID 60841644
1-[4-(5-hydroxypentyl)-1,4-diazepan-1-yl]propan-1-one
CID 110923851

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methoxyethanone (CID 63309841) is 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methoxyethanone is COCC(=O)N1CCCN(CCO)CC1.
What is the InChIKey of 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methoxyethanone?
The InChIKey is CAQGGDBXIQJIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3/c1-15-9-10(14)12-4-2-3-11(5-6-12)7-8-13/h13H,2-9H2,1H3.
What are the key properties of 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methoxyethanone?
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methoxyethanone has a molecular weight of 216.28 g/mol, XLogP of -0.84, 4 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-methoxyethanone is sourced from PubChem (CID 63309841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).