N-ethyl-N-(3-methoxyphenyl)-2-oxo-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-7-carboxamide

C18H25N3O3 — CID 167764551

IUPACN-ethyl-N-(3-methoxyphenyl)-2-oxo-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-7-carboxamide
SMILESCCN(C(=O)N1CC2CCCC(=O)NC2C1)c1cccc(OC)c1
InChIInChI=1S/C18H25N3O3/c1-3-21(14-7-5-8-15(10-14)24-2)18(23)20-11-13-6-4-9-17(22)19-16(13)12-20/h5,7-8,10,13,16H,3-4,6,9,11-12H2,1-2H3,(H,19,22)
InChIKeyBSCFVMSVONPUSH-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.24
Rot. Bonds3

About N-ethyl-N-(3-methoxyphenyl)-2-oxo-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-7-carboxamide

N-ethyl-N-(3-methoxyphenyl)-2-oxo-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-7-carboxamide (PubChem CID 167764551) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is N-ethyl-N-(3-methoxyphenyl)-2-oxo-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-7-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-(3-methoxyphenyl)-2-oxo-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-7-carboxamide
PubChem CID167764551
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC NameN-ethyl-N-(3-methoxyphenyl)-2-oxo-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-7-carboxamide
SMILESCCN(C(=O)N1CC2CCCC(=O)NC2C1)c1cccc(OC)c1
InChIInChI=1S/C18H25N3O3/c1-3-21(14-7-5-8-15(10-14)24-2)18(23)20-11-13-6-4-9-17(22)19-16(13)12-20/h5,7-8,10,13,16H,3-4,6,9,11-12H2,1-2H3,(H,19,22)
InChIKeyBSCFVMSVONPUSH-UHFFFAOYSA-N
XLogP2.24
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,4-dimethoxyphenyl)-2-oxo-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-7-carboxamide
CID 171141547
1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(3-methoxyphenyl)ethanone
CID 102680378
2-[(3-methoxy-N-methylanilino)methyl]cyclopentan-1-one
CID 62611884
1-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-2-(3-methoxyphenoxy)ethanone;hydrochloride
CID 154920719
N-(3-methoxyphenyl)-N-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]acetamide
CID 113173376
N-ethyl-3-methoxy-N-[1-(1-oxo-1,4-thiazinan-4-yl)ethenyl]aniline
CID 171831844
N-ethyl-N-(3-fluorophenyl)-3-methylpiperidine-1-carboxamide
CID 116655222
1-ethyl-3-(3-methoxyphenyl)-1-(3-methylphenyl)urea
CID 108869177
1-(2-hydroxyethyl)-1-(3-methoxyphenyl)urea
CID 91413546
1-[4-[3-methoxy-N-(2-methylprop-2-enyl)anilino]piperidin-1-yl]ethanone
CID 22038362
1-[(3-methoxyphenyl)-methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 62001735
N-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]-N-(3-methoxyphenyl)acetamide
CID 113128945

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(3-methoxyphenyl)-2-oxo-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-7-carboxamide?
The IUPAC name of N-ethyl-N-(3-methoxyphenyl)-2-oxo-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-7-carboxamide (CID 167764551) is N-ethyl-N-(3-methoxyphenyl)-2-oxo-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-7-carboxamide.
What is the SMILES notation for N-ethyl-N-(3-methoxyphenyl)-2-oxo-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-7-carboxamide?
The canonical SMILES for N-ethyl-N-(3-methoxyphenyl)-2-oxo-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-7-carboxamide is CCN(C(=O)N1CC2CCCC(=O)NC2C1)c1cccc(OC)c1.
What is the InChIKey of N-ethyl-N-(3-methoxyphenyl)-2-oxo-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-7-carboxamide?
The InChIKey is BSCFVMSVONPUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-3-21(14-7-5-8-15(10-14)24-2)18(23)20-11-13-6-4-9-17(22)19-16(13)12-20/h5,7-8,10,13,16H,3-4,6,9,11-12H2,1-2H3,(H,19,22).
What are the key properties of N-ethyl-N-(3-methoxyphenyl)-2-oxo-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-7-carboxamide?
N-ethyl-N-(3-methoxyphenyl)-2-oxo-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-7-carboxamide has a molecular weight of 331.42 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(3-methoxyphenyl)-2-oxo-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-7-carboxamide is sourced from PubChem (CID 167764551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).