2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(ethylcarbamoyl)acetamide

C14H25N3O2 — CID 124744214

IUPAC2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(ethylcarbamoyl)acetamide
SMILESCCNC(=O)NC(=O)CN1CC[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C14H25N3O2/c1-2-15-14(19)16-13(18)10-17-8-7-11-5-3-4-6-12(11)9-17/h11-12H,2-10H2,1H3,(H2,15,16,18,19)/t11-,12+/m1/s1
InChIKeyZVNGGNLCNZEFBK-NEPJUHHUSA-N
MW267.37 g/mol
LogP1.34
Rot. Bonds3

About 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(ethylcarbamoyl)acetamide

2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(ethylcarbamoyl)acetamide (PubChem CID 124744214) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(ethylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(ethylcarbamoyl)acetamide
PubChem CID124744214
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Name2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(ethylcarbamoyl)acetamide
SMILESCCNC(=O)NC(=O)CN1CC[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C14H25N3O2/c1-2-15-14(19)16-13(18)10-17-8-7-11-5-3-4-6-12(11)9-17/h11-12H,2-10H2,1H3,(H2,15,16,18,19)/t11-,12+/m1/s1
InChIKeyZVNGGNLCNZEFBK-NEPJUHHUSA-N
XLogP1.34
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(butylcarbamoyl)acetamide
CID 11932062
methyl N-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]carbamate
CID 11940465
N-(ethylcarbamoyl)-2-(3-hydroxy-4-methylpiperidin-1-yl)acetamide
CID 103898104
methyl 1-[2-(ethylcarbamoylamino)-2-oxoethyl]pyrrolidine-3-carboxylate
CID 47280826
2-[3-(1-aminoethyl)piperidin-1-yl]-N-(ethylcarbamoyl)acetamide;hydrochloride
CID 119925446
N-(ethylcarbamoyl)-2-[(3S)-3-methylpiperazin-1-yl]acetamide
CID 104976988
2-(3-aminoazetidin-1-yl)-N-(ethylcarbamoyl)acetamide
CID 65249628
(2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(ethylcarbamoyl)propanamide
CID 11931790
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-(ethylcarbamoyl)acetamide
CID 25376066
N-(ethylcarbamoyl)-2-[(2S)-2-methylpiperidin-1-yl]acetamide
CID 8583077
3-[1-[2-(ethylcarbamoylamino)-2-oxoethyl]piperidin-4-yl]propanoic acid
CID 62217877
ethyl 1-[2-(ethylcarbamoylamino)-2-oxoethyl]piperidine-4-carboxylate
CID 27152328

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(ethylcarbamoyl)acetamide?
The IUPAC name of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(ethylcarbamoyl)acetamide (CID 124744214) is 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(ethylcarbamoyl)acetamide.
What is the SMILES notation for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(ethylcarbamoyl)acetamide?
The canonical SMILES for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(ethylcarbamoyl)acetamide is CCNC(=O)NC(=O)CN1CC[C@H]2CCCC[C@H]2C1.
What is the InChIKey of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(ethylcarbamoyl)acetamide?
The InChIKey is ZVNGGNLCNZEFBK-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H25N3O2/c1-2-15-14(19)16-13(18)10-17-8-7-11-5-3-4-6-12(11)9-17/h11-12H,2-10H2,1H3,(H2,15,16,18,19)/t11-,12+/m1/s1.
What are the key properties of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(ethylcarbamoyl)acetamide?
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(ethylcarbamoyl)acetamide has a molecular weight of 267.37 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(ethylcarbamoyl)acetamide is sourced from PubChem (CID 124744214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).