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

C19H27N3O2 — CID 66794348

IUPAC1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-phenylurea
SMILESO=C(NCCC(=O)N1CCCC2CCCCC21)Nc1ccccc1
InChIInChI=1S/C19H27N3O2/c23-18(22-14-6-8-15-7-4-5-11-17(15)22)12-13-20-19(24)21-16-9-2-1-3-10-16/h1-3,9-10,15,17H,4-8,11-14H2,(H2,20,21,24)
InChIKeyHZDDQVZASYTVNC-UHFFFAOYSA-N
MW329.44 g/mol
LogP3.38
Rot. Bonds4

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

1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-phenylurea (PubChem CID 66794348) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-phenylurea
PubChem CID66794348
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-phenylurea
SMILESO=C(NCCC(=O)N1CCCC2CCCCC21)Nc1ccccc1
InChIInChI=1S/C19H27N3O2/c23-18(22-14-6-8-15-7-4-5-11-17(15)22)12-13-20-19(24)21-16-9-2-1-3-10-16/h1-3,9-10,15,17H,4-8,11-14H2,(H2,20,21,24)
InChIKeyHZDDQVZASYTVNC-UHFFFAOYSA-N
XLogP3.38
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.38
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-phenylurea with MolForge

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Related Compounds

1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-phenylthiourea
CID 87154059
1-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-phenylurea
CID 110287264
1-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-3-phenylurea
CID 17476451
1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-butan-2-ylurea
CID 66794806
1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione
CID 66795041
N-[3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxopropyl]-4-chlorobenzamide
CID 26178024
N-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-3-phenylprop-2-enamide
CID 66795077
1-[(2S)-1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea
CID 95269574
1-[4-[(4aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-3-hexylurea
CID 142925414
1-[[1-[4-(methylamino)butanoyl]piperidin-2-yl]methyl]-3-phenylurea
CID 119728803
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-(methylamino)propan-1-one
CID 82746414
1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-phenylurea
CID 66260760

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-phenylurea?
The IUPAC name of 1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-phenylurea (CID 66794348) is 1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-phenylurea.
What is the SMILES notation for 1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-phenylurea?
The canonical SMILES for 1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-phenylurea is O=C(NCCC(=O)N1CCCC2CCCCC21)Nc1ccccc1.
What is the InChIKey of 1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-phenylurea?
The InChIKey is HZDDQVZASYTVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2/c23-18(22-14-6-8-15-7-4-5-11-17(15)22)12-13-20-19(24)21-16-9-2-1-3-10-16/h1-3,9-10,15,17H,4-8,11-14H2,(H2,20,21,24).
What are the key properties of 1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-phenylurea?
1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-phenylurea has a molecular weight of 329.44 g/mol, XLogP of 3.38, 4 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-phenylurea is sourced from PubChem (CID 66794348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).