2-(2-ethoxy-3-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one

C16H19N3O3 — CID 72853211

IUPAC2-(2-ethoxy-3-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
SMILESCCOc1c(OC)cccc1-c1nc2c([nH]1)CCCNC2=O
InChIInChI=1S/C16H19N3O3/c1-3-22-14-10(6-4-8-12(14)21-2)15-18-11-7-5-9-17-16(20)13(11)19-15/h4,6,8H,3,5,7,9H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyCBGFTEAIWYFJFN-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.16
Rot. Bonds4

About 2-(2-ethoxy-3-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one

2-(2-ethoxy-3-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one (PubChem CID 72853211) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 2-(2-ethoxy-3-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one.

Molecular Properties

Compound Name2-(2-ethoxy-3-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
PubChem CID72853211
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name2-(2-ethoxy-3-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
SMILESCCOc1c(OC)cccc1-c1nc2c([nH]1)CCCNC2=O
InChIInChI=1S/C16H19N3O3/c1-3-22-14-10(6-4-8-12(14)21-2)15-18-11-7-5-9-17-16(20)13(11)19-15/h4,6,8H,3,5,7,9H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyCBGFTEAIWYFJFN-UHFFFAOYSA-N
XLogP2.16
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Ethanone, 1-[2-[4-[3-[[2-(3,4-dimethoxyphenyl)ET
CID 13621642
N-[2-(3,4-Diethoxyphenyl)ethyl]-3-(3-fluorophenyl)-5H,6H,7H,8H,9H-imidazo[1,5-A]azepine-1-carboxamide
CID 16020459
(E)-3-[4-(5-cyclohexyl-7-methyl-4-oxo-3H-imidazo[4,5-d]pyridazin-2-yl)-3-methoxyphenyl]prop-2-enamide
CID 136230107
3-(4-Chlorophenyl)-N-[(2-ethoxyphenyl)methyl]-5H,6H,7H,8H,9H-imidazo[1,5-A]azepine-1-carboxamide
CID 16021649
N-[2-(3,4-Dimethoxyphenyl)ethyl]-3-(3-fluorophenyl)-5H,6H,7H,8H,9H-imidazo[1,5-A]azepine-1-carboxamide
CID 20904970
N-[(3,4-dimethoxyphenyl)methyl]-4-phenyl-2-(trifluoromethyl)-1H-imidazole-5-carboxamide
CID 51361098
2-(4-hydroxy-3-methoxyphenyl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one
CID 136216813
2-Amino-8-(2,3-dimethoxyphenyl)-1,7-dihydropurin-6-one
CID 136243473
N-[8-(2,3-dimethoxyphenyl)-6-oxo-1,7-dihydropurin-2-yl]acetamide
CID 136961366
N-(diaminomethylidene)-2-(2,3-dimethoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid
CID 25011780
2-(3,4-dimethoxybenzyl)-7,7-dimethyl-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one
CID 50953163
2-(3-isopropoxybenzyl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one
CID 50964883

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxy-3-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The IUPAC name of 2-(2-ethoxy-3-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one (CID 72853211) is 2-(2-ethoxy-3-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one.
What is the SMILES notation for 2-(2-ethoxy-3-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The canonical SMILES for 2-(2-ethoxy-3-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one is CCOc1c(OC)cccc1-c1nc2c([nH]1)CCCNC2=O.
What is the InChIKey of 2-(2-ethoxy-3-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The InChIKey is CBGFTEAIWYFJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-3-22-14-10(6-4-8-12(14)21-2)15-18-11-7-5-9-17-16(20)13(11)19-15/h4,6,8H,3,5,7,9H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of 2-(2-ethoxy-3-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
2-(2-ethoxy-3-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one has a molecular weight of 301.35 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxy-3-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one is sourced from PubChem (CID 72853211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).