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

C21H37N3O2 — CID 55931291

IUPAC1-cyclohexyl-3-[4-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]urea
SMILESCC1CCN(C(=O)CCCNC(=O)NC2CCCCC2)C2CCCCC12
InChIInChI=1S/C21H37N3O2/c1-16-13-15-24(19-11-6-5-10-18(16)19)20(25)12-7-14-22-21(26)23-17-8-3-2-4-9-17/h16-19H,2-15H2,1H3,(H2,22,23,26)
InChIKeyITNXQDSCKBNGMO-UHFFFAOYSA-N
MW363.55 g/mol
LogP3.83
Rot. Bonds5

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

1-cyclohexyl-3-[4-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]urea (PubChem CID 55931291) has the molecular formula C21H37N3O2 and a molecular weight of 363.55 g/mol. Its IUPAC name is 1-cyclohexyl-3-[4-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[4-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]urea
PubChem CID55931291
Molecular FormulaC21H37N3O2
Molecular Weight363.55 g/mol
Exact Mass363.29
IUPAC Name1-cyclohexyl-3-[4-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]urea
SMILESCC1CCN(C(=O)CCCNC(=O)NC2CCCCC2)C2CCCCC12
InChIInChI=1S/C21H37N3O2/c1-16-13-15-24(19-11-6-5-10-18(16)19)20(25)12-7-14-22-21(26)23-17-8-3-2-4-9-17/h16-19H,2-15H2,1H3,(H2,22,23,26)
InChIKeyITNXQDSCKBNGMO-UHFFFAOYSA-N
XLogP3.83
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.55
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-3-cyclohexylurea
CID 60588118
2-(cyclopropylamino)-1-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)ethanone
CID 54871495
1-[6-[2-(1-aminoethyl)piperidin-1-yl]-6-oxohexyl]-3-cyclohexylurea;hydrochloride
CID 119436068
(2S)-1-[6-(cyclohexylcarbamoylamino)hexanoyl]pyrrolidine-2-carboxylic acid
CID 119365421
1-cyclohexyl-3-[4-oxo-4-[4-(2-phenoxyethyl)piperazin-1-yl]butyl]urea
CID 16621685
1-cyclohexyl-3-[4-(1,4-diazepan-1-yl)-4-oxobutyl]urea
CID 119415459
1-[4-(cyclohexylcarbamoylamino)butanoyl]pyrrolidine-3-carboxylic acid
CID 119354504
4-(cyclohexylcarbamoylamino)-N-[4-(2-methylpiperidin-1-yl)butyl]butanamide
CID 60516245
1-[6-[2-(aminomethyl)pyrrolidin-1-yl]-6-oxohexyl]-3-cyclohexylurea
CID 119632716
4-(cyclohexylcarbamoylamino)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]butanamide
CID 86938834
1-cyclohexyl-3-[4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]urea
CID 33127964
1-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-3-cyclohexylurea;hydrochloride
CID 119410465

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[4-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]urea?
The IUPAC name of 1-cyclohexyl-3-[4-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]urea (CID 55931291) is 1-cyclohexyl-3-[4-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[4-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]urea?
The canonical SMILES for 1-cyclohexyl-3-[4-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]urea is CC1CCN(C(=O)CCCNC(=O)NC2CCCCC2)C2CCCCC12.
What is the InChIKey of 1-cyclohexyl-3-[4-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]urea?
The InChIKey is ITNXQDSCKBNGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O2/c1-16-13-15-24(19-11-6-5-10-18(16)19)20(25)12-7-14-22-21(26)23-17-8-3-2-4-9-17/h16-19H,2-15H2,1H3,(H2,22,23,26).
What are the key properties of 1-cyclohexyl-3-[4-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]urea?
1-cyclohexyl-3-[4-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]urea has a molecular weight of 363.55 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[4-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]urea is sourced from PubChem (CID 55931291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).