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

C16H27N3O2 — CID 66794703

IUPAC1-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-butan-2-ylurea
SMILESCCC(C)NC(=O)NCC(=O)N1CCC2CCCC=C2C1
InChIInChI=1S/C16H27N3O2/c1-3-12(2)18-16(21)17-10-15(20)19-9-8-13-6-4-5-7-14(13)11-19/h7,12-13H,3-6,8-11H2,1-2H3,(H2,17,18,21)
InChIKeyVOXQKZDFAPZHEC-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.04
Rot. Bonds4

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

1-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-butan-2-ylurea (PubChem CID 66794703) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 1-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-butan-2-ylurea.

Molecular Properties

Compound Name1-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-butan-2-ylurea
PubChem CID66794703
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name1-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-butan-2-ylurea
SMILESCCC(C)NC(=O)NCC(=O)N1CCC2CCCC=C2C1
InChIInChI=1S/C16H27N3O2/c1-3-12(2)18-16(21)17-10-15(20)19-9-8-13-6-4-5-7-14(13)11-19/h7,12-13H,3-6,8-11H2,1-2H3,(H2,17,18,21)
InChIKeyVOXQKZDFAPZHEC-UHFFFAOYSA-N
XLogP2.04
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-butan-2-ylurea?
The IUPAC name of 1-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-butan-2-ylurea (CID 66794703) is 1-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-butan-2-ylurea.
What is the SMILES notation for 1-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-butan-2-ylurea?
The canonical SMILES for 1-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-butan-2-ylurea is CCC(C)NC(=O)NCC(=O)N1CCC2CCCC=C2C1.
What is the InChIKey of 1-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-butan-2-ylurea?
The InChIKey is VOXQKZDFAPZHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-3-12(2)18-16(21)17-10-15(20)19-9-8-13-6-4-5-7-14(13)11-19/h7,12-13H,3-6,8-11H2,1-2H3,(H2,17,18,21).
What are the key properties of 1-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-butan-2-ylurea?
1-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-butan-2-ylurea has a molecular weight of 293.41 g/mol, XLogP of 2.04, 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-hexahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-butan-2-ylurea is sourced from PubChem (CID 66794703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).