1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione

C19H26N2O4 — CID 108546080

IUPAC1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
SMILESCOCC(=O)N1CCCN(C(=O)CCC(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C19H26N2O4/c1-15-4-6-16(7-5-15)17(22)8-9-18(23)20-10-3-11-21(13-12-20)19(24)14-25-2/h4-7H,3,8-14H2,1-2H3
InChIKeyBPYZTRXONVOEGU-UHFFFAOYSA-N
MW346.43 g/mol
LogP1.67
Rot. Bonds6

About 1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione

1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione (PubChem CID 108546080) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
PubChem CID108546080
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
SMILESCOCC(=O)N1CCCN(C(=O)CCC(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C19H26N2O4/c1-15-4-6-16(7-5-15)17(22)8-9-18(23)20-10-3-11-21(13-12-20)19(24)14-25-2/h4-7H,3,8-14H2,1-2H3
InChIKeyBPYZTRXONVOEGU-UHFFFAOYSA-N
XLogP1.67
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2-methoxyacetyl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108535244
1-(4-acetyl-1,4-diazepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione
CID 134039071
1-(azepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione
CID 2097562
1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
CID 108547860
1-(4-methylphenyl)-4-[4-[3-(4-methylphenyl)propanoyl]-1,4-diazepan-1-yl]butane-1,4-dione
CID 108546073
1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108546043
1-(4-methylphenyl)-4-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]butane-1,4-dione
CID 108545552
1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108546084
1-(4-methylphenyl)-4-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butane-1,4-dione
CID 108545696
1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108546051
1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108546040
methyl 4-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-4-oxobutanoate
CID 110797625

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione?
The IUPAC name of 1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione (CID 108546080) is 1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione.
What is the SMILES notation for 1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione?
The canonical SMILES for 1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione is COCC(=O)N1CCCN(C(=O)CCC(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of 1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione?
The InChIKey is BPYZTRXONVOEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-15-4-6-16(7-5-15)17(22)8-9-18(23)20-10-3-11-21(13-12-20)19(24)14-25-2/h4-7H,3,8-14H2,1-2H3.
What are the key properties of 1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione?
1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione has a molecular weight of 346.43 g/mol, XLogP of 1.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione is sourced from PubChem (CID 108546080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).