1-butyl-3-(5-chloroquinolin-8-yl)urea

C14H16ClN3O — CID 47201926

IUPAC1-butyl-3-(5-chloroquinolin-8-yl)urea
SMILESCCCCNC(=O)Nc1ccc(Cl)c2cccnc12
InChIInChI=1S/C14H16ClN3O/c1-2-3-8-17-14(19)18-12-7-6-11(15)10-5-4-9-16-13(10)12/h4-7,9H,2-3,8H2,1H3,(H2,17,18,19)
InChIKeyMSSNJUIBCBOVQF-UHFFFAOYSA-N
MW277.75 g/mol
LogP3.81
Rot. Bonds4

About 1-butyl-3-(5-chloroquinolin-8-yl)urea

1-butyl-3-(5-chloroquinolin-8-yl)urea (PubChem CID 47201926) has the molecular formula C14H16ClN3O and a molecular weight of 277.75 g/mol. Its IUPAC name is 1-butyl-3-(5-chloroquinolin-8-yl)urea.

Molecular Properties

Compound Name1-butyl-3-(5-chloroquinolin-8-yl)urea
PubChem CID47201926
Molecular FormulaC14H16ClN3O
Molecular Weight277.75 g/mol
Exact Mass277.10
IUPAC Name1-butyl-3-(5-chloroquinolin-8-yl)urea
SMILESCCCCNC(=O)Nc1ccc(Cl)c2cccnc12
InChIInChI=1S/C14H16ClN3O/c1-2-3-8-17-14(19)18-12-7-6-11(15)10-5-4-9-16-13(10)12/h4-7,9H,2-3,8H2,1H3,(H2,17,18,19)
InChIKeyMSSNJUIBCBOVQF-UHFFFAOYSA-N
XLogP3.81
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 53.81
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-butyl-3-(2-methyl-3-pyridinyl)urea
CID 115667861
3-chloro-N-[(5-chloroquinolin-8-yl)carbamoyl]propanamide
CID 116785166
2-amino-N-(5-chloroquinolin-8-yl)-3-methylpentanamide
CID 60928670
3-chloro-N-(5-chloroquinolin-8-yl)-2,2-dimethylpropanamide
CID 63680758
tert-butyl N-[3-[(5-chloroquinolin-8-yl)amino]propyl]carbamate
CID 103821885
butyl 2-[(5-chloroquinolin-8-yl)amino]acetate
CID 116783881
1-(5-chloroquinolin-8-yl)-3-cyclopentylurea
CID 47201915
3-amino-N-(5-chloroquinolin-8-yl)-2,2,3-trimethylbutanamide
CID 65269986
2-amino-N-[2-[(5-chloroquinolin-8-yl)amino]-2-oxoethyl]acetamide
CID 60928298
1-propyl-3-quinolin-8-ylurea
CID 13078451
3-[(5-chloroquinolin-8-yl)amino]-2-hydroxy-2-methylpropanoic acid
CID 116783958
1-butyl-3-(3-chloro-2-hydroxyphenyl)urea
CID 174595887

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(5-chloroquinolin-8-yl)urea?
The IUPAC name of 1-butyl-3-(5-chloroquinolin-8-yl)urea (CID 47201926) is 1-butyl-3-(5-chloroquinolin-8-yl)urea.
What is the SMILES notation for 1-butyl-3-(5-chloroquinolin-8-yl)urea?
The canonical SMILES for 1-butyl-3-(5-chloroquinolin-8-yl)urea is CCCCNC(=O)Nc1ccc(Cl)c2cccnc12.
What is the InChIKey of 1-butyl-3-(5-chloroquinolin-8-yl)urea?
The InChIKey is MSSNJUIBCBOVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O/c1-2-3-8-17-14(19)18-12-7-6-11(15)10-5-4-9-16-13(10)12/h4-7,9H,2-3,8H2,1H3,(H2,17,18,19).
What are the key properties of 1-butyl-3-(5-chloroquinolin-8-yl)urea?
1-butyl-3-(5-chloroquinolin-8-yl)urea has a molecular weight of 277.75 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(5-chloroquinolin-8-yl)urea is sourced from PubChem (CID 47201926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).