1-(4-acetyl-1,4-diazepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione

C18H24N2O3 — CID 134039071

IUPAC1-(4-acetyl-1,4-diazepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione
SMILESCC(=O)N1CCCN(C(=O)CCC(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C18H24N2O3/c1-14-4-6-16(7-5-14)17(22)8-9-18(23)20-11-3-10-19(12-13-20)15(2)21/h4-7H,3,8-13H2,1-2H3
InChIKeyMUHDTMANTNDBKT-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.04
Rot. Bonds4

About 1-(4-acetyl-1,4-diazepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione

1-(4-acetyl-1,4-diazepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione (PubChem CID 134039071) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 1-(4-acetyl-1,4-diazepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-(4-acetyl-1,4-diazepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione
PubChem CID134039071
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name1-(4-acetyl-1,4-diazepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione
SMILESCC(=O)N1CCCN(C(=O)CCC(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C18H24N2O3/c1-14-4-6-16(7-5-14)17(22)8-9-18(23)20-11-3-10-19(12-13-20)15(2)21/h4-7H,3,8-13H2,1-2H3
InChIKeyMUHDTMANTNDBKT-UHFFFAOYSA-N
XLogP2.04
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(azepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione
CID 2097562
1-(4-methylphenyl)-4-[4-[3-(4-methylphenyl)propanoyl]-1,4-diazepan-1-yl]butane-1,4-dione
CID 108546073
1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108546080
1-(4-methylphenyl)-4-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]butane-1,4-dione
CID 108545552
1-(4-methylphenyl)-4-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butane-1,4-dione
CID 108545696
1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108546084
1-[4-(2-methoxyacetyl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108535244
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108544711
1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108546051
1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108535246
1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108546043
1-(4-acetylpiperazin-1-yl)-4-(4-ethoxyphenyl)butane-1,4-dione
CID 78777689

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-1,4-diazepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione?
The IUPAC name of 1-(4-acetyl-1,4-diazepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione (CID 134039071) is 1-(4-acetyl-1,4-diazepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione.
What is the SMILES notation for 1-(4-acetyl-1,4-diazepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione?
The canonical SMILES for 1-(4-acetyl-1,4-diazepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione is CC(=O)N1CCCN(C(=O)CCC(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of 1-(4-acetyl-1,4-diazepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione?
The InChIKey is MUHDTMANTNDBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-14-4-6-16(7-5-14)17(22)8-9-18(23)20-11-3-10-19(12-13-20)15(2)21/h4-7H,3,8-13H2,1-2H3.
What are the key properties of 1-(4-acetyl-1,4-diazepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione?
1-(4-acetyl-1,4-diazepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione has a molecular weight of 316.40 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-1,4-diazepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione is sourced from PubChem (CID 134039071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).