3-methyl-1-[4-(4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]butan-1-one

C20H30N2O3 — CID 110806888

IUPAC3-methyl-1-[4-(4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCCN(C(=O)c2ccc(OC(C)C)cc2)CC1
InChIInChI=1S/C20H30N2O3/c1-15(2)14-19(23)21-10-5-11-22(13-12-21)20(24)17-6-8-18(9-7-17)25-16(3)4/h6-9,15-16H,5,10-14H2,1-4H3
InChIKeyJUIIJXXOZRZGAY-UHFFFAOYSA-N
MW346.47 g/mol
LogP3.19
Rot. Bonds5

About 3-methyl-1-[4-(4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]butan-1-one

3-methyl-1-[4-(4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]butan-1-one (PubChem CID 110806888) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is 3-methyl-1-[4-(4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-(4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]butan-1-one
PubChem CID110806888
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name3-methyl-1-[4-(4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCCN(C(=O)c2ccc(OC(C)C)cc2)CC1
InChIInChI=1S/C20H30N2O3/c1-15(2)14-19(23)21-10-5-11-22(13-12-21)20(24)17-6-8-18(9-7-17)25-16(3)4/h6-9,15-16H,5,10-14H2,1-4H3
InChIKeyJUIIJXXOZRZGAY-UHFFFAOYSA-N
XLogP3.19
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110805535
1-[4-(4-propan-2-yloxybenzoyl)piperazin-1-yl]butan-1-one
CID 110800028
3-methyl-1-[4-(4-methylbenzoyl)piperazin-1-yl]butan-1-one
CID 110365425
(3S)-4-methyl-3-(4-propan-2-yloxyphenyl)-1-pyrrolidin-1-ylpentan-1-one
CID 906828
(3S)-4-methyl-1-piperidin-1-yl-3-(4-propan-2-yloxyphenyl)pentan-1-one
CID 906626
3-methyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]butan-1-one
CID 110800909
N-(4-propan-2-yloxyphenyl)-2-[4-(pyrrolidine-1-carbonyl)anilino]acetamide
CID 54834060
3-methyl-1-[3-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]butan-1-one
CID 53150067
(4-methoxyphenyl)-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]methanone
CID 113077716
[4-(2-methylbenzoyl)piperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 110802129
[(3S)-3-hydroxypiperidin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 39950124
[4-(naphthalene-1-carbonyl)piperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 46584805

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[4-(4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]butan-1-one (CID 110806888) is 3-methyl-1-[4-(4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[4-(4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[4-(4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]butan-1-one is CC(C)CC(=O)N1CCCN(C(=O)c2ccc(OC(C)C)cc2)CC1.
What is the InChIKey of 3-methyl-1-[4-(4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is JUIIJXXOZRZGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-15(2)14-19(23)21-10-5-11-22(13-12-21)20(24)17-6-8-18(9-7-17)25-16(3)4/h6-9,15-16H,5,10-14H2,1-4H3.
What are the key properties of 3-methyl-1-[4-(4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]butan-1-one?
3-methyl-1-[4-(4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 346.47 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 110806888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).