N-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-4-ethoxybenzamide

C18H25N3O3 — CID 136579673

IUPACN-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NCC(=O)N2CCN3CCCC3C2)cc1
InChIInChI=1S/C18H25N3O3/c1-2-24-16-7-5-14(6-8-16)18(23)19-12-17(22)21-11-10-20-9-3-4-15(20)13-21/h5-8,15H,2-4,9-13H2,1H3,(H,19,23)
InChIKeyZDWFZTSBRUJMLE-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.12
Rot. Bonds5

About N-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-4-ethoxybenzamide

N-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-4-ethoxybenzamide (PubChem CID 136579673) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is N-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-4-ethoxybenzamide
PubChem CID136579673
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC NameN-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NCC(=O)N2CCN3CCCC3C2)cc1
InChIInChI=1S/C18H25N3O3/c1-2-24-16-7-5-14(6-8-16)18(23)19-12-17(22)21-11-10-20-9-3-4-15(20)13-21/h5-8,15H,2-4,9-13H2,1H3,(H,19,23)
InChIKeyZDWFZTSBRUJMLE-UHFFFAOYSA-N
XLogP1.12
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(4-ethoxybenzoyl)amino]acetyl]-N,N-dimethylpiperidine-3-carboxamide
CID 51128375
4-ethoxy-N-(2-morpholin-4-yl-2-oxoethyl)benzamide
CID 27258304
N-[1-(4-cyclopentylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 55584110
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(4-methoxyphenoxy)ethanone
CID 136579670
4-ethoxy-N-[2-oxo-2-[2-(1-phenylpropyl)pyrrolidin-1-yl]ethyl]benzamide
CID 56800435
4-ethoxy-N-[2-[4-(methanesulfonamido)piperidin-1-yl]-2-oxoethyl]benzamide
CID 17425383
4-ethoxy-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 9243282
1-(4-cyclopentylpiperazin-1-yl)-2-(4-ethoxyphenoxy)ethanone
CID 134020442
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 8574477
4-ethoxy-N-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 9415430
4-bromo-N-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 112795586
N-[2-[3-(4-acetylpiperazin-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-3,4-dichlorobenzamide
CID 59764623

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-4-ethoxybenzamide?
The IUPAC name of N-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-4-ethoxybenzamide (CID 136579673) is N-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-4-ethoxybenzamide.
What is the SMILES notation for N-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-4-ethoxybenzamide?
The canonical SMILES for N-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-4-ethoxybenzamide is CCOc1ccc(C(=O)NCC(=O)N2CCN3CCCC3C2)cc1.
What is the InChIKey of N-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-4-ethoxybenzamide?
The InChIKey is ZDWFZTSBRUJMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-2-24-16-7-5-14(6-8-16)18(23)19-12-17(22)21-11-10-20-9-3-4-15(20)13-21/h5-8,15H,2-4,9-13H2,1H3,(H,19,23).
What are the key properties of N-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-4-ethoxybenzamide?
N-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-4-ethoxybenzamide has a molecular weight of 331.42 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-4-ethoxybenzamide is sourced from PubChem (CID 136579673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).