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

C18H26N2O3 — CID 110805532

IUPAC1-[4-(3-methyl-4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)c2ccc(OC(C)C)c(C)c2)CC1
InChIInChI=1S/C18H26N2O3/c1-13(2)23-17-7-6-16(12-14(17)3)18(22)20-9-5-8-19(10-11-20)15(4)21/h6-7,12-13H,5,8-11H2,1-4H3
InChIKeyVNZKESBVWDKZIT-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.48
Rot. Bonds3

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

1-[4-(3-methyl-4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 110805532) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-[4-(3-methyl-4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3-methyl-4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]ethanone
PubChem CID110805532
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name1-[4-(3-methyl-4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)c2ccc(OC(C)C)c(C)c2)CC1
InChIInChI=1S/C18H26N2O3/c1-13(2)23-17-7-6-16(12-14(17)3)18(22)20-9-5-8-19(10-11-20)15(4)21/h6-7,12-13H,5,8-11H2,1-4H3
InChIKeyVNZKESBVWDKZIT-UHFFFAOYSA-N
XLogP2.48
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-1-[4-(3-methyl-4-propan-2-yloxybenzoyl)piperazin-1-yl]propan-1-one
CID 110801450
1-[4-(4-methoxy-3-methylbenzoyl)piperazin-1-yl]ethanone
CID 110761022
1-[4-(4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110805535
(3-methyl-4-propan-2-yloxyphenyl)-(3-phenylpiperidin-1-yl)methanone
CID 138473776
ethyl 1-(3-methyl-4-propan-2-yloxybenzoyl)piperidine-4-carboxylate
CID 110762331
1-[4-(3-methyl-4-propan-2-yloxybenzoyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110815296
1-[4-(3-bromo-4-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 79466924
1-[4-(4-methoxy-3-propan-2-ylbenzoyl)piperazin-1-yl]ethanone
CID 110761401
2-methyl-1-(3-methyl-4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 82285504
(4-benzyl-1,4-diazepan-1-yl)-(3-methoxy-4-propan-2-yloxyphenyl)methanone
CID 51279436
methyl 3-methyl-4-propan-2-yloxybenzoate
CID 58439062
1-(3-methyl-4-propan-2-yloxyphenyl)propan-1-one
CID 82051543

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methyl-4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(3-methyl-4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]ethanone (CID 110805532) is 1-[4-(3-methyl-4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(3-methyl-4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(3-methyl-4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(C(=O)c2ccc(OC(C)C)c(C)c2)CC1.
What is the InChIKey of 1-[4-(3-methyl-4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is VNZKESBVWDKZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-13(2)23-17-7-6-16(12-14(17)3)18(22)20-9-5-8-19(10-11-20)15(4)21/h6-7,12-13H,5,8-11H2,1-4H3.
What are the key properties of 1-[4-(3-methyl-4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]ethanone?
1-[4-(3-methyl-4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 318.42 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methyl-4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 110805532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).