1-[5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-oxopentyl]-3-benzylurea

C22H31N3O2 — CID 66795109

IUPAC1-[5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-oxopentyl]-3-benzylurea
SMILESO=C(NCCCCC(=O)N1CCCC2CCCC=C21)NCc1ccccc1
InChIInChI=1S/C22H31N3O2/c26-21(25-16-8-12-19-11-4-5-13-20(19)25)14-6-7-15-23-22(27)24-17-18-9-2-1-3-10-18/h1-3,9-10,13,19H,4-8,11-12,14-17H2,(H2,23,24,27)
InChIKeyHKNYEMLORCOAJL-UHFFFAOYSA-N
MW369.51 g/mol
LogP3.96
Rot. Bonds7

About 1-[5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-oxopentyl]-3-benzylurea

1-[5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-oxopentyl]-3-benzylurea (PubChem CID 66795109) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 1-[5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-oxopentyl]-3-benzylurea.

Molecular Properties

Compound Name1-[5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-oxopentyl]-3-benzylurea
PubChem CID66795109
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name1-[5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-oxopentyl]-3-benzylurea
SMILESO=C(NCCCCC(=O)N1CCCC2CCCC=C21)NCc1ccccc1
InChIInChI=1S/C22H31N3O2/c26-21(25-16-8-12-19-11-4-5-13-20(19)25)14-6-7-15-23-22(27)24-17-18-9-2-1-3-10-18/h1-3,9-10,13,19H,4-8,11-12,14-17H2,(H2,23,24,27)
InChIKeyHKNYEMLORCOAJL-UHFFFAOYSA-N
XLogP3.96
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-oxobutyl]-3-(4-thiophen-2-yloxan-4-yl)urea
CID 66794709
N-(1-adamantyl)-6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-6-oxohexanamide
CID 123493465
5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-(9H-fluoren-9-yl)-5-oxopentanamide
CID 123491834
5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-(2-amino-2-oxoethyl)-5-oxo-N-(2-phenylethyl)pentanamide
CID 123948744
5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-cyclooctyl-5-oxopentanamide
CID 123268617
N-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-2-thiophen-2-ylacetamide
CID 66794253
5-(benzylcarbamoylamino)pentanamide
CID 106235188
1-benzyl-3-(5-hydroxypentyl)urea
CID 108871315
1-benzyl-3-(3-hydroxypropyl)urea
CID 11298735
1-benzyl-3-[3-[cyclohexyl(methyl)amino]propyl]urea
CID 86924684
1-benzyl-3-[3-[5-[3-(benzylcarbamoylamino)propylamino]pentylamino]propyl]urea;dihydrochloride
CID 127052927
1-benzyl-3-[3-[5-[3-(benzylcarbamoylamino)propylamino]pentylamino]propyl]urea;hydrochloride
CID 118728395

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-oxopentyl]-3-benzylurea?
The IUPAC name of 1-[5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-oxopentyl]-3-benzylurea (CID 66795109) is 1-[5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-oxopentyl]-3-benzylurea.
What is the SMILES notation for 1-[5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-oxopentyl]-3-benzylurea?
The canonical SMILES for 1-[5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-oxopentyl]-3-benzylurea is O=C(NCCCCC(=O)N1CCCC2CCCC=C21)NCc1ccccc1.
What is the InChIKey of 1-[5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-oxopentyl]-3-benzylurea?
The InChIKey is HKNYEMLORCOAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2/c26-21(25-16-8-12-19-11-4-5-13-20(19)25)14-6-7-15-23-22(27)24-17-18-9-2-1-3-10-18/h1-3,9-10,13,19H,4-8,11-12,14-17H2,(H2,23,24,27).
What are the key properties of 1-[5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-oxopentyl]-3-benzylurea?
1-[5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-oxopentyl]-3-benzylurea has a molecular weight of 369.51 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-oxopentyl]-3-benzylurea is sourced from PubChem (CID 66795109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).