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

C20H35N3O2 — CID 60588118

IUPAC1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-3-cyclohexylurea
SMILESO=C(NCCCC(=O)N1CCCC2CCCCC21)NC1CCCCC1
InChIInChI=1S/C20H35N3O2/c24-19(23-15-7-9-16-8-4-5-12-18(16)23)13-6-14-21-20(25)22-17-10-2-1-3-11-17/h16-18H,1-15H2,(H2,21,22,25)
InChIKeyFQQLJJQSHYMVNS-UHFFFAOYSA-N
MW349.52 g/mol
LogP3.58
Rot. Bonds5

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

1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-3-cyclohexylurea (PubChem CID 60588118) has the molecular formula C20H35N3O2 and a molecular weight of 349.52 g/mol. Its IUPAC name is 1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-3-cyclohexylurea
PubChem CID60588118
Molecular FormulaC20H35N3O2
Molecular Weight349.52 g/mol
Exact Mass349.27
IUPAC Name1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-3-cyclohexylurea
SMILESO=C(NCCCC(=O)N1CCCC2CCCCC21)NC1CCCCC1
InChIInChI=1S/C20H35N3O2/c24-19(23-15-7-9-16-8-4-5-12-18(16)23)13-6-14-21-20(25)22-17-10-2-1-3-11-17/h16-18H,1-15H2,(H2,21,22,25)
InChIKeyFQQLJJQSHYMVNS-UHFFFAOYSA-N
XLogP3.58
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentyl]-3-cyclohexylthiourea
CID 87153919
1-cyclohexyl-3-[4-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]urea
CID 55931291
(2S)-1-[6-(cyclohexylcarbamoylamino)hexanoyl]pyrrolidine-2-carboxylic acid
CID 119365421
1-(2-cyclohexylpyrrolidin-1-yl)-4-(propan-2-ylamino)butan-1-one
CID 60946958
1-[6-[2-(aminomethyl)pyrrolidin-1-yl]-6-oxohexyl]-3-cyclohexylurea
CID 119632716
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-chlorobutan-1-one
CID 63309531
1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione
CID 66795041
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-(methylamino)butan-1-one;hydrochloride
CID 119751074
6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-oxo-N-propylhexanamide
CID 66794351
5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoic acid
CID 43406528
1-[4-(3-aminopiperidin-1-yl)-4-oxobutyl]-3-cyclohexylurea;hydrochloride
CID 119378516
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-5-chloropentan-1-one
CID 65319414

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-3-cyclohexylurea?
The IUPAC name of 1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-3-cyclohexylurea (CID 60588118) is 1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-3-cyclohexylurea.
What is the SMILES notation for 1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-3-cyclohexylurea?
The canonical SMILES for 1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-3-cyclohexylurea is O=C(NCCCC(=O)N1CCCC2CCCCC21)NC1CCCCC1.
What is the InChIKey of 1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-3-cyclohexylurea?
The InChIKey is FQQLJJQSHYMVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O2/c24-19(23-15-7-9-16-8-4-5-12-18(16)23)13-6-14-21-20(25)22-17-10-2-1-3-11-17/h16-18H,1-15H2,(H2,21,22,25).
What are the key properties of 1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-3-cyclohexylurea?
1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-3-cyclohexylurea has a molecular weight of 349.52 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-3-cyclohexylurea is sourced from PubChem (CID 60588118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).