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

C17H27N3O2 — CID 111926171

IUPAC1-(1-hydroxy-2-methylpentan-2-yl)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)urea
SMILESCCCC(C)(CO)NC(=O)Nc1ccc2c(c1)CCCN2C
InChIInChI=1S/C17H27N3O2/c1-4-9-17(2,12-21)19-16(22)18-14-7-8-15-13(11-14)6-5-10-20(15)3/h7-8,11,21H,4-6,9-10,12H2,1-3H3,(H2,18,19,22)
InChIKeyBKQOIPNVJKRODW-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.74
Rot. Bonds5

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

1-(1-hydroxy-2-methylpentan-2-yl)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)urea (PubChem CID 111926171) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 1-(1-hydroxy-2-methylpentan-2-yl)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)urea.

Molecular Properties

Compound Name1-(1-hydroxy-2-methylpentan-2-yl)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)urea
PubChem CID111926171
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name1-(1-hydroxy-2-methylpentan-2-yl)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)urea
SMILESCCCC(C)(CO)NC(=O)Nc1ccc2c(c1)CCCN2C
InChIInChI=1S/C17H27N3O2/c1-4-9-17(2,12-21)19-16(22)18-14-7-8-15-13(11-14)6-5-10-20(15)3/h7-8,11,21H,4-6,9-10,12H2,1-3H3,(H2,18,19,22)
InChIKeyBKQOIPNVJKRODW-UHFFFAOYSA-N
XLogP2.74
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-2-methylpentan-2-yl)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)urea?
The IUPAC name of 1-(1-hydroxy-2-methylpentan-2-yl)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)urea (CID 111926171) is 1-(1-hydroxy-2-methylpentan-2-yl)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)urea.
What is the SMILES notation for 1-(1-hydroxy-2-methylpentan-2-yl)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)urea?
The canonical SMILES for 1-(1-hydroxy-2-methylpentan-2-yl)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)urea is CCCC(C)(CO)NC(=O)Nc1ccc2c(c1)CCCN2C.
What is the InChIKey of 1-(1-hydroxy-2-methylpentan-2-yl)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)urea?
The InChIKey is BKQOIPNVJKRODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-4-9-17(2,12-21)19-16(22)18-14-7-8-15-13(11-14)6-5-10-20(15)3/h7-8,11,21H,4-6,9-10,12H2,1-3H3,(H2,18,19,22).
What are the key properties of 1-(1-hydroxy-2-methylpentan-2-yl)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)urea?
1-(1-hydroxy-2-methylpentan-2-yl)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)urea has a molecular weight of 305.42 g/mol, XLogP of 2.74, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-2-methylpentan-2-yl)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)urea is sourced from PubChem (CID 111926171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).