6-[(3,5-dimethoxyphenyl)methoxy]-4-[3-(2-ethylimidazol-1-yl)propanoyl]-1-propan-2-yl-1,4-diazepan-2-one

C25H36N4O5 — CID 45161788

IUPAC6-[(3,5-dimethoxyphenyl)methoxy]-4-[3-(2-ethylimidazol-1-yl)propanoyl]-1-propan-2-yl-1,4-diazepan-2-one
SMILESCCc1nccn1CCC(=O)N1CC(=O)N(C(C)C)CC(OCc2cc(OC)cc(OC)c2)C1
InChIInChI=1S/C25H36N4O5/c1-6-23-26-8-10-27(23)9-7-24(30)28-14-22(15-29(18(2)3)25(31)16-28)34-17-19-11-20(32-4)13-21(12-19)33-5/h8,10-13,18,22H,6-7,9,14-17H2,1-5H3
InChIKeyVHHUHSDXUIBIFJ-UHFFFAOYSA-N
MW472.59 g/mol
LogP2.52
Rot. Bonds10

About 6-[(3,5-dimethoxyphenyl)methoxy]-4-[3-(2-ethylimidazol-1-yl)propanoyl]-1-propan-2-yl-1,4-diazepan-2-one

6-[(3,5-dimethoxyphenyl)methoxy]-4-[3-(2-ethylimidazol-1-yl)propanoyl]-1-propan-2-yl-1,4-diazepan-2-one (PubChem CID 45161788) has the molecular formula C25H36N4O5 and a molecular weight of 472.59 g/mol. Its IUPAC name is 6-[(3,5-dimethoxyphenyl)methoxy]-4-[3-(2-ethylimidazol-1-yl)propanoyl]-1-propan-2-yl-1,4-diazepan-2-one.

Molecular Properties

Compound Name6-[(3,5-dimethoxyphenyl)methoxy]-4-[3-(2-ethylimidazol-1-yl)propanoyl]-1-propan-2-yl-1,4-diazepan-2-one
PubChem CID45161788
Molecular FormulaC25H36N4O5
Molecular Weight472.59 g/mol
Exact Mass472.27
IUPAC Name6-[(3,5-dimethoxyphenyl)methoxy]-4-[3-(2-ethylimidazol-1-yl)propanoyl]-1-propan-2-yl-1,4-diazepan-2-one
SMILESCCc1nccn1CCC(=O)N1CC(=O)N(C(C)C)CC(OCc2cc(OC)cc(OC)c2)C1
InChIInChI=1S/C25H36N4O5/c1-6-23-26-8-10-27(23)9-7-24(30)28-14-22(15-29(18(2)3)25(31)16-28)34-17-19-11-20(32-4)13-21(12-19)33-5/h8,10-13,18,22H,6-7,9,14-17H2,1-5H3
InChIKeyVHHUHSDXUIBIFJ-UHFFFAOYSA-N
XLogP2.52
TPSA86.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(6S)-6-[(3,5-dimethoxyphenyl)methoxy]-1-propan-2-yl-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one
CID 26221312
4-[3-(2-ethylimidazol-1-yl)propanoyl]-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 45164989
6-[(3,5-dimethoxyphenyl)methoxy]-4-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-1-propan-2-yl-1,4-diazepan-2-one
CID 45161390
1-propan-2-yl-4-(3-pyridin-4-ylpropanoyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one
CID 45160134
3-(2-ethylimidazol-1-yl)-1-[(2R)-2-[6-[(3-methoxyphenyl)methyl]-2-pyridinyl]morpholin-4-yl]propan-1-one
CID 125000008
3-(2-ethylimidazol-1-yl)-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]propan-1-one
CID 70711493
6-[(3-methoxyphenyl)methoxy]-4-[3-(5-methylpyrazol-1-yl)propanoyl]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 45161942
1-[(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(2-ethylimidazol-1-yl)propan-1-one;dihydrochloride
CID 171325236
6-[(3-methoxyphenyl)methoxy]-4-(3-pyrazin-2-ylpropanoyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 45165381
4-(2-cyclopentylacetyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 45161660
6-[(3-methoxyphenyl)methoxy]-4-(2-methylsulfanylacetyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
CID 45160740
3-(2-ethylimidazol-1-yl)-1-[2-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 110109410

Frequently Asked Questions

What is the IUPAC name of 6-[(3,5-dimethoxyphenyl)methoxy]-4-[3-(2-ethylimidazol-1-yl)propanoyl]-1-propan-2-yl-1,4-diazepan-2-one?
The IUPAC name of 6-[(3,5-dimethoxyphenyl)methoxy]-4-[3-(2-ethylimidazol-1-yl)propanoyl]-1-propan-2-yl-1,4-diazepan-2-one (CID 45161788) is 6-[(3,5-dimethoxyphenyl)methoxy]-4-[3-(2-ethylimidazol-1-yl)propanoyl]-1-propan-2-yl-1,4-diazepan-2-one.
What is the SMILES notation for 6-[(3,5-dimethoxyphenyl)methoxy]-4-[3-(2-ethylimidazol-1-yl)propanoyl]-1-propan-2-yl-1,4-diazepan-2-one?
The canonical SMILES for 6-[(3,5-dimethoxyphenyl)methoxy]-4-[3-(2-ethylimidazol-1-yl)propanoyl]-1-propan-2-yl-1,4-diazepan-2-one is CCc1nccn1CCC(=O)N1CC(=O)N(C(C)C)CC(OCc2cc(OC)cc(OC)c2)C1.
What is the InChIKey of 6-[(3,5-dimethoxyphenyl)methoxy]-4-[3-(2-ethylimidazol-1-yl)propanoyl]-1-propan-2-yl-1,4-diazepan-2-one?
The InChIKey is VHHUHSDXUIBIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O5/c1-6-23-26-8-10-27(23)9-7-24(30)28-14-22(15-29(18(2)3)25(31)16-28)34-17-19-11-20(32-4)13-21(12-19)33-5/h8,10-13,18,22H,6-7,9,14-17H2,1-5H3.
What are the key properties of 6-[(3,5-dimethoxyphenyl)methoxy]-4-[3-(2-ethylimidazol-1-yl)propanoyl]-1-propan-2-yl-1,4-diazepan-2-one?
6-[(3,5-dimethoxyphenyl)methoxy]-4-[3-(2-ethylimidazol-1-yl)propanoyl]-1-propan-2-yl-1,4-diazepan-2-one has a molecular weight of 472.59 g/mol, XLogP of 2.52, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,5-dimethoxyphenyl)methoxy]-4-[3-(2-ethylimidazol-1-yl)propanoyl]-1-propan-2-yl-1,4-diazepan-2-one is sourced from PubChem (CID 45161788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).