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

C13H23N3O2 — CID 11931369

IUPAC2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(methylcarbamoyl)acetamide
SMILESCNC(=O)NC(=O)CN1CCC[C@H]2CCCC[C@@H]21
InChIInChI=1S/C13H23N3O2/c1-14-13(18)15-12(17)9-16-8-4-6-10-5-2-3-7-11(10)16/h10-11H,2-9H2,1H3,(H2,14,15,17,18)/t10-,11+/m1/s1
InChIKeyHOUSKYJOUYWCGW-MNOVXSKESA-N
MW253.35 g/mol
LogP1.10
Rot. Bonds2

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

2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(methylcarbamoyl)acetamide (PubChem CID 11931369) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(methylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(methylcarbamoyl)acetamide
PubChem CID11931369
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(methylcarbamoyl)acetamide
SMILESCNC(=O)NC(=O)CN1CCC[C@H]2CCCC[C@@H]21
InChIInChI=1S/C13H23N3O2/c1-14-13(18)15-12(17)9-16-8-4-6-10-5-2-3-7-11(10)16/h10-11H,2-9H2,1H3,(H2,14,15,17,18)/t10-,11+/m1/s1
InChIKeyHOUSKYJOUYWCGW-MNOVXSKESA-N
XLogP1.10
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(methylcarbamoyl)acetamide with MolForge

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Related Compounds

2-(2-cyclopentylpyrrolidin-1-yl)-N-(cyclopropylcarbamoyl)acetamide
CID 47314665
2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-(methylcarbamoyl)acetamide
CID 62015118
2-[2-(aminomethyl)pyrrolidin-1-yl]-N-(methylcarbamoyl)acetamide;hydrochloride
CID 119926962
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-(2-acetamidoethyl)acetamide
CID 51260505
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)acetic acid
CID 43409735
propan-2-yl 2-(2-cyclopentylpyrrolidin-1-yl)acetate
CID 61068973
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)acetic acid;hydrochloride
CID 67010209
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-(4-methylphenyl)acetamide
CID 73144060
N-carbamoyl-2-(2-piperidin-4-ylpyrrolidin-1-yl)acetamide
CID 66273874
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 11930988
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-cyclopentylethanone
CID 104750870
1-[2-(methylcarbamoylamino)-2-oxoethyl]-N-phenylpyrrolidine-2-carboxamide
CID 42948760

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(methylcarbamoyl)acetamide?
The IUPAC name of 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(methylcarbamoyl)acetamide (CID 11931369) is 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(methylcarbamoyl)acetamide.
What is the SMILES notation for 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(methylcarbamoyl)acetamide?
The canonical SMILES for 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(methylcarbamoyl)acetamide is CNC(=O)NC(=O)CN1CCC[C@H]2CCCC[C@@H]21.
What is the InChIKey of 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(methylcarbamoyl)acetamide?
The InChIKey is HOUSKYJOUYWCGW-MNOVXSKESA-N. The full InChI is InChI=1S/C13H23N3O2/c1-14-13(18)15-12(17)9-16-8-4-6-10-5-2-3-7-11(10)16/h10-11H,2-9H2,1H3,(H2,14,15,17,18)/t10-,11+/m1/s1.
What are the key properties of 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(methylcarbamoyl)acetamide?
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(methylcarbamoyl)acetamide has a molecular weight of 253.35 g/mol, XLogP of 1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(methylcarbamoyl)acetamide is sourced from PubChem (CID 11931369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).