1-(3-chloro-2-methylphenyl)-3-(pyridin-3-ylmethyl)urea

C14H14ClN3O — CID 6469050

IUPAC1-(3-chloro-2-methylphenyl)-3-(pyridin-3-ylmethyl)urea
SMILESCc1c(Cl)cccc1NC(=O)NCc1cccnc1
InChIInChI=1S/C14H14ClN3O/c1-10-12(15)5-2-6-13(10)18-14(19)17-9-11-4-3-7-16-8-11/h2-8H,9H2,1H3,(H2,17,18,19)
InChIKeySNMSQMDNHIIKQH-UHFFFAOYSA-N
MW275.74 g/mol
LogP3.37
Rot. Bonds3

About 1-(3-chloro-2-methylphenyl)-3-(pyridin-3-ylmethyl)urea

1-(3-chloro-2-methylphenyl)-3-(pyridin-3-ylmethyl)urea (PubChem CID 6469050) has the molecular formula C14H14ClN3O and a molecular weight of 275.74 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-(pyridin-3-ylmethyl)urea
PubChem CID6469050
Molecular FormulaC14H14ClN3O
Molecular Weight275.74 g/mol
Exact Mass275.08
IUPAC Name1-(3-chloro-2-methylphenyl)-3-(pyridin-3-ylmethyl)urea
SMILESCc1c(Cl)cccc1NC(=O)NCc1cccnc1
InChIInChI=1S/C14H14ClN3O/c1-10-12(15)5-2-6-13(10)18-14(19)17-9-11-4-3-7-16-8-11/h2-8H,9H2,1H3,(H2,17,18,19)
InChIKeySNMSQMDNHIIKQH-UHFFFAOYSA-N
XLogP3.37
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.74
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-(pyridin-3-ylmethyl)urea (CID 6469050) is 1-(3-chloro-2-methylphenyl)-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-(pyridin-3-ylmethyl)urea is Cc1c(Cl)cccc1NC(=O)NCc1cccnc1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-(pyridin-3-ylmethyl)urea?
The InChIKey is SNMSQMDNHIIKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O/c1-10-12(15)5-2-6-13(10)18-14(19)17-9-11-4-3-7-16-8-11/h2-8H,9H2,1H3,(H2,17,18,19).
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-(pyridin-3-ylmethyl)urea?
1-(3-chloro-2-methylphenyl)-3-(pyridin-3-ylmethyl)urea has a molecular weight of 275.74 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 6469050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).