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

C17H31N3O2 — CID 66794806

IUPAC1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-butan-2-ylurea
SMILESCCC(C)NC(=O)NCCC(=O)N1CCCC2CCCCC21
InChIInChI=1S/C17H31N3O2/c1-3-13(2)19-17(22)18-11-10-16(21)20-12-6-8-14-7-4-5-9-15(14)20/h13-15H,3-12H2,1-2H3,(H2,18,19,22)
InChIKeyZXIHGPNQPUGQLQ-UHFFFAOYSA-N
MW309.45 g/mol
LogP2.66
Rot. Bonds5

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

1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-butan-2-ylurea (PubChem CID 66794806) has the molecular formula C17H31N3O2 and a molecular weight of 309.45 g/mol. Its IUPAC name is 1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-butan-2-ylurea.

Molecular Properties

Compound Name1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-butan-2-ylurea
PubChem CID66794806
Molecular FormulaC17H31N3O2
Molecular Weight309.45 g/mol
Exact Mass309.24
IUPAC Name1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-butan-2-ylurea
SMILESCCC(C)NC(=O)NCCC(=O)N1CCCC2CCCCC21
InChIInChI=1S/C17H31N3O2/c1-3-13(2)19-17(22)18-11-10-16(21)20-12-6-8-14-7-4-5-9-15(14)20/h13-15H,3-12H2,1-2H3,(H2,18,19,22)
InChIKeyZXIHGPNQPUGQLQ-UHFFFAOYSA-N
XLogP2.66
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-butan-2-ylurea with MolForge

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Related Compounds

1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione
CID 66795041
1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-phenylurea
CID 66794348
1-(2-cyclohexylpyrrolidin-1-yl)-4-(propan-2-ylamino)butan-1-one
CID 60946958
6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-oxo-N-propylhexanamide
CID 66794351
1-(2-cyclopentylpyrrolidin-1-yl)-3-(ethylamino)butan-1-one
CID 62831470
(2S)-2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)-3-methylpentanoic acid
CID 61206521
1-(2-cyclohexylpyrrolidin-1-yl)-3-(ethylamino)butan-1-one
CID 62837080
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-(methylamino)propan-1-one
CID 82746414
1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-3-cyclohexylurea
CID 60588118
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-aminopentan-1-one;hydrochloride
CID 120559170
N-[3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxopropyl]-4-chlorobenzamide
CID 26178024
(2S,3S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-3-methylpentan-1-one
CID 102726137

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-butan-2-ylurea?
The IUPAC name of 1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-butan-2-ylurea (CID 66794806) is 1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-butan-2-ylurea.
What is the SMILES notation for 1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-butan-2-ylurea?
The canonical SMILES for 1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-butan-2-ylurea is CCC(C)NC(=O)NCCC(=O)N1CCCC2CCCCC21.
What is the InChIKey of 1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-butan-2-ylurea?
The InChIKey is ZXIHGPNQPUGQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O2/c1-3-13(2)19-17(22)18-11-10-16(21)20-12-6-8-14-7-4-5-9-15(14)20/h13-15H,3-12H2,1-2H3,(H2,18,19,22).
What are the key properties of 1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-butan-2-ylurea?
1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-butan-2-ylurea has a molecular weight of 309.45 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-butan-2-ylurea is sourced from PubChem (CID 66794806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).