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

C16H29N3O2 — CID 66794701

IUPAC1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-butan-2-ylurea
SMILESCCC(C)NC(=O)NCC(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C16H29N3O2/c1-3-12(2)18-16(21)17-10-15(20)19-9-8-13-6-4-5-7-14(13)11-19/h12-14H,3-11H2,1-2H3,(H2,17,18,21)
InChIKeyPSONHWXHDBFFMI-UHFFFAOYSA-N
MW295.43 g/mol
LogP2.12
Rot. Bonds4

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

1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-butan-2-ylurea (PubChem CID 66794701) 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-butan-2-ylurea.

Molecular Properties

Compound Name1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-butan-2-ylurea
PubChem CID66794701
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-butan-2-ylurea
SMILESCCC(C)NC(=O)NCC(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C16H29N3O2/c1-3-12(2)18-16(21)17-10-15(20)19-9-8-13-6-4-5-7-14(13)11-19/h12-14H,3-11H2,1-2H3,(H2,17,18,21)
InChIKeyPSONHWXHDBFFMI-UHFFFAOYSA-N
XLogP2.12
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
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

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Related Compounds

1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-butylurea
CID 66794702
(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-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethanone
CID 126758675
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(2-methoxyethylamino)ethanone
CID 78914134
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
1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-butan-2-ylurea
CID 66794806
1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-propan-2-ylurea
CID 112991952
N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 9295468
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(methylamino)butan-1-one
CID 54924244

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-butan-2-ylurea?
The IUPAC name of 1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-butan-2-ylurea (CID 66794701) is 1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-butan-2-ylurea.
What is the SMILES notation for 1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-butan-2-ylurea?
The canonical SMILES for 1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-butan-2-ylurea is CCC(C)NC(=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-butan-2-ylurea?
The InChIKey is PSONHWXHDBFFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2/c1-3-12(2)18-16(21)17-10-15(20)19-9-8-13-6-4-5-7-14(13)11-19/h12-14H,3-11H2,1-2H3,(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-butan-2-ylurea?
1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-butan-2-ylurea has a molecular weight of 295.43 g/mol, XLogP of 2.12, 4 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-butan-2-ylurea is sourced from PubChem (CID 66794701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).