1-tert-butyl-3-[2-(7-chloro-6-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]urea

C17H22ClN3O3 — CID 110662896

IUPAC1-tert-butyl-3-[2-(7-chloro-6-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]urea
SMILESCOc1cc2cc(CCNC(=O)NC(C)(C)C)c(=O)[nH]c2cc1Cl
InChIInChI=1S/C17H22ClN3O3/c1-17(2,3)21-16(23)19-6-5-10-7-11-8-14(24-4)12(18)9-13(11)20-15(10)22/h7-9H,5-6H2,1-4H3,(H,20,22)(H2,19,21,23)
InChIKeyLJDMAAFNWVIQAD-UHFFFAOYSA-N
MW351.83 g/mol
LogP2.83
Rot. Bonds4

About 1-tert-butyl-3-[2-(7-chloro-6-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]urea

1-tert-butyl-3-[2-(7-chloro-6-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]urea (PubChem CID 110662896) has the molecular formula C17H22ClN3O3 and a molecular weight of 351.83 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-(7-chloro-6-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[2-(7-chloro-6-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]urea
PubChem CID110662896
Molecular FormulaC17H22ClN3O3
Molecular Weight351.83 g/mol
Exact Mass351.13
IUPAC Name1-tert-butyl-3-[2-(7-chloro-6-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]urea
SMILESCOc1cc2cc(CCNC(=O)NC(C)(C)C)c(=O)[nH]c2cc1Cl
InChIInChI=1S/C17H22ClN3O3/c1-17(2,3)21-16(23)19-6-5-10-7-11-8-14(24-4)12(18)9-13(11)20-15(10)22/h7-9H,5-6H2,1-4H3,(H,20,22)(H2,19,21,23)
InChIKeyLJDMAAFNWVIQAD-UHFFFAOYSA-N
XLogP2.83
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-3-[2-(7-chloro-6-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]urea
CID 110415585
1-[2-(7-chloro-6-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(oxan-4-yl)urea
CID 110609264
N-[2-(7-chloro-6-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]-4-fluorobenzamide
CID 110415543
N-[2-(7-chloro-6-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]cyclohexanecarboxamide
CID 110415534
N-[2-(7-chloro-6-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]-2-phenylcyclopropane-1-carboxamide
CID 110416036
4-chloro-N-[2-(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]benzamide
CID 110326133
3-(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)-N-(4,4-dimethylpentyl)propanamide
CID 110617828
N-[2-(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-4-methylbenzamide
CID 110326114
N-[2-(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-2-fluorobenzamide
CID 110326115
2-chloro-N-[2-(7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]acetamide
CID 7136774
3-(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)-N-(3-methylbutyl)propanamide
CID 110298971
N-[2-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3,4-dimethoxybenzamide
CID 4182872

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[2-(7-chloro-6-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]urea?
The IUPAC name of 1-tert-butyl-3-[2-(7-chloro-6-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]urea (CID 110662896) is 1-tert-butyl-3-[2-(7-chloro-6-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[2-(7-chloro-6-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]urea?
The canonical SMILES for 1-tert-butyl-3-[2-(7-chloro-6-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]urea is COc1cc2cc(CCNC(=O)NC(C)(C)C)c(=O)[nH]c2cc1Cl.
What is the InChIKey of 1-tert-butyl-3-[2-(7-chloro-6-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]urea?
The InChIKey is LJDMAAFNWVIQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O3/c1-17(2,3)21-16(23)19-6-5-10-7-11-8-14(24-4)12(18)9-13(11)20-15(10)22/h7-9H,5-6H2,1-4H3,(H,20,22)(H2,19,21,23).
What are the key properties of 1-tert-butyl-3-[2-(7-chloro-6-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]urea?
1-tert-butyl-3-[2-(7-chloro-6-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]urea has a molecular weight of 351.83 g/mol, XLogP of 2.83, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[2-(7-chloro-6-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]urea is sourced from PubChem (CID 110662896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).