1-(3,4-dichlorophenyl)-3-(2-methylquinolin-4-yl)urea

C17H13Cl2N3O — CID 4673551

IUPAC1-(3,4-dichlorophenyl)-3-(2-methylquinolin-4-yl)urea
SMILESCc1cc(NC(=O)Nc2ccc(Cl)c(Cl)c2)c2ccccc2n1
InChIInChI=1S/C17H13Cl2N3O/c1-10-8-16(12-4-2-3-5-15(12)20-10)22-17(23)21-11-6-7-13(18)14(19)9-11/h2-9H,1H3,(H2,20,21,22,23)
InChIKeyADMPDKDPAUHBGP-UHFFFAOYSA-N
MW346.22 g/mol
LogP5.49
Rot. Bonds2

About 1-(3,4-dichlorophenyl)-3-(2-methylquinolin-4-yl)urea

1-(3,4-dichlorophenyl)-3-(2-methylquinolin-4-yl)urea (PubChem CID 4673551) has the molecular formula C17H13Cl2N3O and a molecular weight of 346.22 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-(2-methylquinolin-4-yl)urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-(2-methylquinolin-4-yl)urea
PubChem CID4673551
Molecular FormulaC17H13Cl2N3O
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC Name1-(3,4-dichlorophenyl)-3-(2-methylquinolin-4-yl)urea
SMILESCc1cc(NC(=O)Nc2ccc(Cl)c(Cl)c2)c2ccccc2n1
InChIInChI=1S/C17H13Cl2N3O/c1-10-8-16(12-4-2-3-5-15(12)20-10)22-17(23)21-11-6-7-13(18)14(19)9-11/h2-9H,1H3,(H2,20,21,22,23)
InChIKeyADMPDKDPAUHBGP-UHFFFAOYSA-N
XLogP5.49
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.22
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 44533444
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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-(2-methylquinolin-4-yl)urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-(2-methylquinolin-4-yl)urea (CID 4673551) is 1-(3,4-dichlorophenyl)-3-(2-methylquinolin-4-yl)urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-(2-methylquinolin-4-yl)urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-(2-methylquinolin-4-yl)urea is Cc1cc(NC(=O)Nc2ccc(Cl)c(Cl)c2)c2ccccc2n1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-(2-methylquinolin-4-yl)urea?
The InChIKey is ADMPDKDPAUHBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N3O/c1-10-8-16(12-4-2-3-5-15(12)20-10)22-17(23)21-11-6-7-13(18)14(19)9-11/h2-9H,1H3,(H2,20,21,22,23).
What are the key properties of 1-(3,4-dichlorophenyl)-3-(2-methylquinolin-4-yl)urea?
1-(3,4-dichlorophenyl)-3-(2-methylquinolin-4-yl)urea has a molecular weight of 346.22 g/mol, XLogP of 5.49, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-(2-methylquinolin-4-yl)urea is sourced from PubChem (CID 4673551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).