1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one

C18H26N2O3 — CID 108547860

IUPAC1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
SMILESCOCC(=O)N1CCCN(C(=O)CCc2ccc(C)cc2)CC1
InChIInChI=1S/C18H26N2O3/c1-15-4-6-16(7-5-15)8-9-17(21)19-10-3-11-20(13-12-19)18(22)14-23-2/h4-7H,3,8-14H2,1-2H3
InChIKeyKYAQLCLSMDXKNG-UHFFFAOYSA-N
MW318.42 g/mol
LogP1.63
Rot. Bonds5

About 1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one

1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one (PubChem CID 108547860) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
PubChem CID108547860
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
SMILESCOCC(=O)N1CCCN(C(=O)CCc2ccc(C)cc2)CC1
InChIInChI=1S/C18H26N2O3/c1-15-4-6-16(7-5-15)8-9-17(21)19-10-3-11-20(13-12-19)18(22)14-23-2/h4-7H,3,8-14H2,1-2H3
InChIKeyKYAQLCLSMDXKNG-UHFFFAOYSA-N
XLogP1.63
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-methylphenyl)-1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536889
1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108546080
3-(3,4-dimethoxyphenyl)-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 108547876
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]-3-(4-methylphenyl)propan-1-one
CID 108546546
ethyl 4-[3-(4-methylphenyl)propanoyl]piperazine-1-carboxylate
CID 41455579
3-(4-methylphenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110809590
N-tert-butyl-4-[3-(4-methylphenyl)propanoyl]-1,4-diazepane-1-carboxamide
CID 110811775
1-[4-(2-methoxyacetyl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108535244
1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
CID 108543805
1-[4-(4-methylbenzoyl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 39571083
1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
CID 108547863

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one?
The IUPAC name of 1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one (CID 108547860) is 1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one.
What is the SMILES notation for 1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one?
The canonical SMILES for 1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one is COCC(=O)N1CCCN(C(=O)CCc2ccc(C)cc2)CC1.
What is the InChIKey of 1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one?
The InChIKey is KYAQLCLSMDXKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-15-4-6-16(7-5-15)8-9-17(21)19-10-3-11-20(13-12-19)18(22)14-23-2/h4-7H,3,8-14H2,1-2H3.
What are the key properties of 1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one?
1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one has a molecular weight of 318.42 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 108547860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).