1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-butylurea

C16H29N3O2 — CID 66794702

IUPAC1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-butylurea
SMILESCCCCNC(=O)NCC(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C16H29N3O2/c1-2-3-9-17-16(21)18-11-15(20)19-10-8-13-6-4-5-7-14(13)12-19/h13-14H,2-12H2,1H3,(H2,17,18,21)
InChIKeyYDPGSQIIJBQHHT-UHFFFAOYSA-N
MW295.43 g/mol
LogP2.12
Rot. Bonds5

About 1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-butylurea

1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-butylurea (PubChem CID 66794702) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-butylurea.

Molecular Properties

Compound Name1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-butylurea
PubChem CID66794702
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC Name1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-butylurea
SMILESCCCCNC(=O)NCC(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C16H29N3O2/c1-2-3-9-17-16(21)18-11-15(20)19-10-8-13-6-4-5-7-14(13)12-19/h13-14H,2-12H2,1H3,(H2,17,18,21)
InChIKeyYDPGSQIIJBQHHT-UHFFFAOYSA-N
XLogP2.12
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-butylurea with MolForge

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Related Compounds

1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-butan-2-ylurea
CID 66794701
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(butylcarbamoyl)acetamide
CID 11932062
(2S)-N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-amino-3-methylbutanamide
CID 82963322
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(tert-butylamino)ethanone
CID 113220942
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(methylamino)butan-1-one
CID 54924244
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(2-methoxyethylamino)ethanone
CID 78914134
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethanone
CID 126758675
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-ethoxyethanone
CID 95358475
N-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-bromobenzamide
CID 9295385
N-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-bromobenzamide
CID 9295389
N-butyl-3-pyrrolidin-2-ylpiperidine-1-carboxamide
CID 54886147
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-aminopentan-1-one
CID 43650387

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-butylurea?
The IUPAC name of 1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-butylurea (CID 66794702) is 1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-butylurea.
What is the SMILES notation for 1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-butylurea?
The canonical SMILES for 1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-butylurea is CCCCNC(=O)NCC(=O)N1CCC2CCCCC2C1.
What is the InChIKey of 1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-butylurea?
The InChIKey is YDPGSQIIJBQHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2/c1-2-3-9-17-16(21)18-11-15(20)19-10-8-13-6-4-5-7-14(13)12-19/h13-14H,2-12H2,1H3,(H2,17,18,21).
What are the key properties of 1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-butylurea?
1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-butylurea has a molecular weight of 295.43 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-butylurea is sourced from PubChem (CID 66794702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).