1-[4-(4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]ethanone

C17H24N2O3 — CID 110805535

IUPAC1-[4-(4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)c2ccc(OC(C)C)cc2)CC1
InChIInChI=1S/C17H24N2O3/c1-13(2)22-16-7-5-15(6-8-16)17(21)19-10-4-9-18(11-12-19)14(3)20/h5-8,13H,4,9-12H2,1-3H3
InChIKeyMCSXURIGZOJBIE-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.17
Rot. Bonds3

About 1-[4-(4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]ethanone

1-[4-(4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 110805535) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-[4-(4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]ethanone
PubChem CID110805535
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name1-[4-(4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)c2ccc(OC(C)C)cc2)CC1
InChIInChI=1S/C17H24N2O3/c1-13(2)22-16-7-5-15(6-8-16)17(21)19-10-4-9-18(11-12-19)14(3)20/h5-8,13H,4,9-12H2,1-3H3
InChIKeyMCSXURIGZOJBIE-UHFFFAOYSA-N
XLogP2.17
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-[4-(4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 110806888
1-[4-(3-methyl-4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110805532
1-[4-(4-phenoxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 39980027
1-[4-(4-propan-2-yloxybenzoyl)piperazin-1-yl]butan-1-one
CID 110800028
[4-(2-methylbenzoyl)piperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 110802129
(4-methoxyphenyl)-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]methanone
CID 113077716
[(3S)-3-hydroxypiperidin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 39950124
1-(4-propan-2-yloxybenzoyl)piperidine-4-carboxylic acid
CID 17200636
1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-fluorophenoxy)propan-1-one
CID 167920139
(4-tert-butylphenyl)-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]methanone
CID 113077721
1-(4-benzoyl-1,4-diazepan-1-yl)ethanone
CID 44603157
N-(4-propan-2-yloxyphenyl)-2-[4-(pyrrolidine-1-carbonyl)anilino]acetamide
CID 54834060

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]ethanone (CID 110805535) is 1-[4-(4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(C(=O)c2ccc(OC(C)C)cc2)CC1.
What is the InChIKey of 1-[4-(4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is MCSXURIGZOJBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-13(2)22-16-7-5-15(6-8-16)17(21)19-10-4-9-18(11-12-19)14(3)20/h5-8,13H,4,9-12H2,1-3H3.
What are the key properties of 1-[4-(4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]ethanone?
1-[4-(4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 304.39 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 110805535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).