1-(4-hydroxy-2,2-dimethylpentyl)-3-quinolin-8-ylurea

C17H23N3O2 — CID 111473382

IUPAC1-(4-hydroxy-2,2-dimethylpentyl)-3-quinolin-8-ylurea
SMILESCC(O)CC(C)(C)CNC(=O)Nc1cccc2cccnc12
InChIInChI=1S/C17H23N3O2/c1-12(21)10-17(2,3)11-19-16(22)20-14-8-4-6-13-7-5-9-18-15(13)14/h4-9,12,21H,10-11H2,1-3H3,(H2,19,20,22)
InChIKeyYCCYNBAFOFHVRT-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.15
Rot. Bonds5

About 1-(4-hydroxy-2,2-dimethylpentyl)-3-quinolin-8-ylurea

1-(4-hydroxy-2,2-dimethylpentyl)-3-quinolin-8-ylurea (PubChem CID 111473382) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-(4-hydroxy-2,2-dimethylpentyl)-3-quinolin-8-ylurea.

Molecular Properties

Compound Name1-(4-hydroxy-2,2-dimethylpentyl)-3-quinolin-8-ylurea
PubChem CID111473382
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name1-(4-hydroxy-2,2-dimethylpentyl)-3-quinolin-8-ylurea
SMILESCC(O)CC(C)(C)CNC(=O)Nc1cccc2cccnc12
InChIInChI=1S/C17H23N3O2/c1-12(21)10-17(2,3)11-19-16(22)20-14-8-4-6-13-7-5-9-18-15(13)14/h4-9,12,21H,10-11H2,1-3H3,(H2,19,20,22)
InChIKeyYCCYNBAFOFHVRT-UHFFFAOYSA-N
XLogP3.15
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-hydroxypropyl)-3-quinolin-8-ylurea
CID 47032842
1-propyl-3-quinolin-8-ylurea
CID 13078451
1-(3-chloro-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111473330
1-(3-bromo-2-methylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111474479
1-(3-chloro-2-propan-2-yloxyphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111474895
2-[(quinolin-8-ylcarbamoylamino)methyl]butanoic acid
CID 65219312
2-ethyl-2,3-dimethyl-N-quinolin-8-ylbutanamide
CID 132522019
N-(2-methylpropyl)-N'-quinolin-8-yloxamide
CID 47225581
N-(4-hydroxy-2,2-dimethylpentyl)quinoline-6-carboxamide
CID 111480649
1-[3-(4-tert-butylphenoxy)propyl]-3-quinolin-8-ylurea
CID 108882910
(2S)-2-(dimethylamino)-N-quinolin-8-ylpropanamide
CID 59003766
(2S)-2-amino-3-methyl-N-quinolin-8-ylbutanamide
CID 22690765

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2,2-dimethylpentyl)-3-quinolin-8-ylurea?
The IUPAC name of 1-(4-hydroxy-2,2-dimethylpentyl)-3-quinolin-8-ylurea (CID 111473382) is 1-(4-hydroxy-2,2-dimethylpentyl)-3-quinolin-8-ylurea.
What is the SMILES notation for 1-(4-hydroxy-2,2-dimethylpentyl)-3-quinolin-8-ylurea?
The canonical SMILES for 1-(4-hydroxy-2,2-dimethylpentyl)-3-quinolin-8-ylurea is CC(O)CC(C)(C)CNC(=O)Nc1cccc2cccnc12.
What is the InChIKey of 1-(4-hydroxy-2,2-dimethylpentyl)-3-quinolin-8-ylurea?
The InChIKey is YCCYNBAFOFHVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-12(21)10-17(2,3)11-19-16(22)20-14-8-4-6-13-7-5-9-18-15(13)14/h4-9,12,21H,10-11H2,1-3H3,(H2,19,20,22).
What are the key properties of 1-(4-hydroxy-2,2-dimethylpentyl)-3-quinolin-8-ylurea?
1-(4-hydroxy-2,2-dimethylpentyl)-3-quinolin-8-ylurea has a molecular weight of 301.39 g/mol, XLogP of 3.15, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2,2-dimethylpentyl)-3-quinolin-8-ylurea is sourced from PubChem (CID 111473382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).