2-(3-chlorophenyl)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone

C15H21ClN2O2 — CID 63309755

IUPAC2-(3-chlorophenyl)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(Cc1cccc(Cl)c1)N1CCCN(CCO)CC1
InChIInChI=1S/C15H21ClN2O2/c16-14-4-1-3-13(11-14)12-15(20)18-6-2-5-17(7-8-18)9-10-19/h1,3-4,11,19H,2,5-10,12H2
InChIKeyCZKBSEZUQNFUJB-UHFFFAOYSA-N
MW296.80 g/mol
LogP1.41
Rot. Bonds4

About 2-(3-chlorophenyl)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone

2-(3-chlorophenyl)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 63309755) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-chlorophenyl)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
PubChem CID63309755
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Name2-(3-chlorophenyl)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(Cc1cccc(Cl)c1)N1CCCN(CCO)CC1
InChIInChI=1S/C15H21ClN2O2/c16-14-4-1-3-13(11-14)12-15(20)18-6-2-5-17(7-8-18)9-10-19/h1,3-4,11,19H,2,5-10,12H2
InChIKeyCZKBSEZUQNFUJB-UHFFFAOYSA-N
XLogP1.41
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chlorophenyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 70741660
1-(4-benzoyl-1,4-diazepan-1-yl)-2-(3-chlorophenyl)ethanone
CID 110798191
2-(3-chlorophenyl)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanone
CID 71988771
2-[4-[2-(3-chlorophenyl)acetyl]piperazin-1-yl]acetonitrile
CID 63336887
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-pyridin-4-ylethanone
CID 63308156
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-(4-sulfanylphenyl)ethanone
CID 107226666
2-(3-chlorophenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110809768
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(3-nitrophenyl)ethanone
CID 111487194
2-[4-[2-(3-chlorophenyl)acetyl]piperazin-1-yl]-N'-hydroxyethanimidamide
CID 77011840
2-(2,4-dichlorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 43390857
4-[2-(3-chlorophenyl)acetyl]piperazine-1-sulfonamide
CID 62505497
4-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzonitrile
CID 107223052

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(3-chlorophenyl)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone (CID 63309755) is 2-(3-chlorophenyl)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(3-chlorophenyl)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(3-chlorophenyl)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone is O=C(Cc1cccc(Cl)c1)N1CCCN(CCO)CC1.
What is the InChIKey of 2-(3-chlorophenyl)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is CZKBSEZUQNFUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c16-14-4-1-3-13(11-14)12-15(20)18-6-2-5-17(7-8-18)9-10-19/h1,3-4,11,19H,2,5-10,12H2.
What are the key properties of 2-(3-chlorophenyl)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone?
2-(3-chlorophenyl)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 296.80 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 63309755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).