1-[4-[2-(4-methoxy-3-propan-2-ylphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one

C20H30N2O3 — CID 110805869

IUPAC1-[4-[2-(4-methoxy-3-propan-2-ylphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(C(=O)Cc2ccc(OC)c(C(C)C)c2)CC1
InChIInChI=1S/C20H30N2O3/c1-5-19(23)21-9-6-10-22(12-11-21)20(24)14-16-7-8-18(25-4)17(13-16)15(2)3/h7-8,13,15H,5-6,9-12,14H2,1-4H3
InChIKeyDIQUYQDAQCYQRA-UHFFFAOYSA-N
MW346.47 g/mol
LogP2.83
Rot. Bonds5

About 1-[4-[2-(4-methoxy-3-propan-2-ylphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one

1-[4-[2-(4-methoxy-3-propan-2-ylphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 110805869) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is 1-[4-[2-(4-methoxy-3-propan-2-ylphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[2-(4-methoxy-3-propan-2-ylphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one
PubChem CID110805869
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name1-[4-[2-(4-methoxy-3-propan-2-ylphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(C(=O)Cc2ccc(OC)c(C(C)C)c2)CC1
InChIInChI=1S/C20H30N2O3/c1-5-19(23)21-9-6-10-22(12-11-21)20(24)14-16-7-8-18(25-4)17(13-16)15(2)3/h7-8,13,15H,5-6,9-12,14H2,1-4H3
InChIKeyDIQUYQDAQCYQRA-UHFFFAOYSA-N
XLogP2.83
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 ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-[2-(4-methoxy-3-propan-2-ylphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one with MolForge

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Related Compounds

2-(4-methoxy-3-propan-2-ylphenyl)-1-piperidin-1-ylethanone
CID 110767571
1-(azetidin-1-yl)-2-(3-methoxy-4-propan-2-ylphenyl)ethanone;1-(azetidin-1-yl)-2-(4-propan-2-ylphenyl)ethanone;2-(3-methoxy-4-propan-2-ylphenyl)-1-pyrrolidin-1-ylethanone
CID 159552908
1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]butan-1-one
CID 110805950
ethyl 4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808927
1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110806647
1-(azepan-1-yl)-2-(3-chloro-4-methoxyphenyl)ethanone
CID 110767076
1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 108544494
2-(3-chloro-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 110767033
4-[2-(3,4-dimethoxyphenyl)acetyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 110812118
2-(3,4-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone chloride
CID 53346891
1-[4-[2-(3,4-dimethylphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110799856
1-[4-[2-(4,5-dimethoxy-2-methylphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110805906

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-methoxy-3-propan-2-ylphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 1-[4-[2-(4-methoxy-3-propan-2-ylphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one (CID 110805869) is 1-[4-[2-(4-methoxy-3-propan-2-ylphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[2-(4-methoxy-3-propan-2-ylphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[2-(4-methoxy-3-propan-2-ylphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one is CCC(=O)N1CCCN(C(=O)Cc2ccc(OC)c(C(C)C)c2)CC1.
What is the InChIKey of 1-[4-[2-(4-methoxy-3-propan-2-ylphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is DIQUYQDAQCYQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-5-19(23)21-9-6-10-22(12-11-21)20(24)14-16-7-8-18(25-4)17(13-16)15(2)3/h7-8,13,15H,5-6,9-12,14H2,1-4H3.
What are the key properties of 1-[4-[2-(4-methoxy-3-propan-2-ylphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one?
1-[4-[2-(4-methoxy-3-propan-2-ylphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 346.47 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-methoxy-3-propan-2-ylphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 110805869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).