1-[4-[4-(4-hydroxyphenyl)butan-2-yl]-1,4-diazepan-1-yl]ethanone

C17H26N2O2 — CID 82958265

IUPAC1-[4-[4-(4-hydroxyphenyl)butan-2-yl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(C)CCc2ccc(O)cc2)CC1
InChIInChI=1S/C17H26N2O2/c1-14(4-5-16-6-8-17(21)9-7-16)18-10-3-11-19(13-12-18)15(2)20/h6-9,14,21H,3-5,10-13H2,1-2H3
InChIKeyLGPQIBFPWCUSQU-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.27
Rot. Bonds4

About 1-[4-[4-(4-hydroxyphenyl)butan-2-yl]-1,4-diazepan-1-yl]ethanone

1-[4-[4-(4-hydroxyphenyl)butan-2-yl]-1,4-diazepan-1-yl]ethanone (PubChem CID 82958265) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-[4-[4-(4-hydroxyphenyl)butan-2-yl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(4-hydroxyphenyl)butan-2-yl]-1,4-diazepan-1-yl]ethanone
PubChem CID82958265
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name1-[4-[4-(4-hydroxyphenyl)butan-2-yl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(C)CCc2ccc(O)cc2)CC1
InChIInChI=1S/C17H26N2O2/c1-14(4-5-16-6-8-17(21)9-7-16)18-10-3-11-19(13-12-18)15(2)20/h6-9,14,21H,3-5,10-13H2,1-2H3
InChIKeyLGPQIBFPWCUSQU-UHFFFAOYSA-N
XLogP2.27
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[4-(3-fluorophenyl)butan-2-yl]-1,4-diazepan-1-yl]ethanone
CID 75520090
4-(3-morpholin-4-ylbutyl)phenol
CID 2846721
1-[4-(4-hydroxyphenyl)butan-2-yl]pyrrolidine-3-carboxylic acid
CID 65066557
4-[3-(3-ethylpiperidin-1-yl)butyl]phenol
CID 82976975
4-[3-(3-ethyl-4-methylpiperazin-1-yl)butyl]phenol
CID 82980555
4-[3-[3-(trifluoromethyl)piperidin-1-yl]butyl]phenol
CID 82965632
4-[(3R)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]phenol
CID 30983391
1-[4-[(3S,4R)-4-methyl-1-[(2R)-4-phenylbutan-2-yl]pyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 129461797
2-ethyl-1-[4-(4-hydroxyphenyl)butan-2-yl]pyrrolidine-2-carboxylic acid
CID 83062903
1-[3-(4-butan-2-yl-1,4-diazepane-1-carbonyl)azetidin-1-yl]ethanone
CID 91597919
4-[3-(3-amino-5-methylpiperidin-1-yl)butyl]phenol
CID 79986742
1-methylsulfonyl-4-(4-phenylbutan-2-yl)piperazine;oxalic acid
CID 2901582

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-hydroxyphenyl)butan-2-yl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[4-(4-hydroxyphenyl)butan-2-yl]-1,4-diazepan-1-yl]ethanone (CID 82958265) is 1-[4-[4-(4-hydroxyphenyl)butan-2-yl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-(4-hydroxyphenyl)butan-2-yl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-(4-hydroxyphenyl)butan-2-yl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(C(C)CCc2ccc(O)cc2)CC1.
What is the InChIKey of 1-[4-[4-(4-hydroxyphenyl)butan-2-yl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is LGPQIBFPWCUSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-14(4-5-16-6-8-17(21)9-7-16)18-10-3-11-19(13-12-18)15(2)20/h6-9,14,21H,3-5,10-13H2,1-2H3.
What are the key properties of 1-[4-[4-(4-hydroxyphenyl)butan-2-yl]-1,4-diazepan-1-yl]ethanone?
1-[4-[4-(4-hydroxyphenyl)butan-2-yl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 290.41 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-hydroxyphenyl)butan-2-yl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 82958265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).