1-(5-hydroxy-4,4-dimethylpentyl)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)urea

C18H29N3O2 — CID 111474294

IUPAC1-(5-hydroxy-4,4-dimethylpentyl)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)urea
SMILESCN1CCCc2cc(NC(=O)NCCCC(C)(C)CO)ccc21
InChIInChI=1S/C18H29N3O2/c1-18(2,13-22)9-5-10-19-17(23)20-15-7-8-16-14(12-15)6-4-11-21(16)3/h7-8,12,22H,4-6,9-11,13H2,1-3H3,(H2,19,20,23)
InChIKeyGZRDZKYKICYRRC-UHFFFAOYSA-N
MW319.45 g/mol
LogP2.99
Rot. Bonds6

About 1-(5-hydroxy-4,4-dimethylpentyl)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)urea

1-(5-hydroxy-4,4-dimethylpentyl)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)urea (PubChem CID 111474294) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 1-(5-hydroxy-4,4-dimethylpentyl)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)urea.

Molecular Properties

Compound Name1-(5-hydroxy-4,4-dimethylpentyl)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)urea
PubChem CID111474294
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name1-(5-hydroxy-4,4-dimethylpentyl)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)urea
SMILESCN1CCCc2cc(NC(=O)NCCCC(C)(C)CO)ccc21
InChIInChI=1S/C18H29N3O2/c1-18(2,13-22)9-5-10-19-17(23)20-15-7-8-16-14(12-15)6-4-11-21(16)3/h7-8,12,22H,4-6,9-11,13H2,1-3H3,(H2,19,20,23)
InChIKeyGZRDZKYKICYRRC-UHFFFAOYSA-N
XLogP2.99
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-hydroxybutyl)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)urea
CID 111336905
1-(1-hydroxy-2-methylpentan-2-yl)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)urea
CID 111926171
1-(5-hydroxy-4,4-dimethylpentyl)-3-(4-methylphenyl)urea
CID 111472686
3-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)carbamoylamino]propanoic acid
CID 122078494
1-(3-fluoro-4-methoxyphenyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea
CID 111473785
6-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)amino]hexanoic acid
CID 82539109
1-(3-methoxyphenyl)-3-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethyl]urea
CID 30379224
1-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-3-(1-methyl-2-oxopyrrolidin-3-yl)urea
CID 71874830
1-butyl-3-(2,3-dihydro-1H-inden-5-yl)urea
CID 17267646
1-(5-hydroxy-4,4-dimethylpentyl)-3-(1-propan-2-ylpyrazol-4-yl)urea
CID 111618223
1-(5-hydroxy-4,4-dimethylpentyl)-3-[3-(1-methylimidazol-2-yl)phenyl]urea
CID 111474629
1-benzyl-1-(2-hydroxyethyl)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)urea
CID 110907686

Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxy-4,4-dimethylpentyl)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)urea?
The IUPAC name of 1-(5-hydroxy-4,4-dimethylpentyl)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)urea (CID 111474294) is 1-(5-hydroxy-4,4-dimethylpentyl)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)urea.
What is the SMILES notation for 1-(5-hydroxy-4,4-dimethylpentyl)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)urea?
The canonical SMILES for 1-(5-hydroxy-4,4-dimethylpentyl)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)urea is CN1CCCc2cc(NC(=O)NCCCC(C)(C)CO)ccc21.
What is the InChIKey of 1-(5-hydroxy-4,4-dimethylpentyl)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)urea?
The InChIKey is GZRDZKYKICYRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-18(2,13-22)9-5-10-19-17(23)20-15-7-8-16-14(12-15)6-4-11-21(16)3/h7-8,12,22H,4-6,9-11,13H2,1-3H3,(H2,19,20,23).
What are the key properties of 1-(5-hydroxy-4,4-dimethylpentyl)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)urea?
1-(5-hydroxy-4,4-dimethylpentyl)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)urea has a molecular weight of 319.45 g/mol, XLogP of 2.99, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxy-4,4-dimethylpentyl)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)urea is sourced from PubChem (CID 111474294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).