3-(2-chloro-4,6-dimethylphenyl)-1-(3-hydroxypropyl)-1-(pyridin-4-ylmethyl)urea

C18H22ClN3O2 — CID 74246739

IUPAC3-(2-chloro-4,6-dimethylphenyl)-1-(3-hydroxypropyl)-1-(pyridin-4-ylmethyl)urea
SMILESCc1cc(C)c(NC(=O)N(CCCO)Cc2ccncc2)c(Cl)c1
InChIInChI=1S/C18H22ClN3O2/c1-13-10-14(2)17(16(19)11-13)21-18(24)22(8-3-9-23)12-15-4-6-20-7-5-15/h4-7,10-11,23H,3,8-9,12H2,1-2H3,(H,21,24)
InChIKeyDLZSADKCEYNDTC-UHFFFAOYSA-N
MW347.85 g/mol
LogP3.77
Rot. Bonds6

About 3-(2-chloro-4,6-dimethylphenyl)-1-(3-hydroxypropyl)-1-(pyridin-4-ylmethyl)urea

3-(2-chloro-4,6-dimethylphenyl)-1-(3-hydroxypropyl)-1-(pyridin-4-ylmethyl)urea (PubChem CID 74246739) has the molecular formula C18H22ClN3O2 and a molecular weight of 347.85 g/mol. Its IUPAC name is 3-(2-chloro-4,6-dimethylphenyl)-1-(3-hydroxypropyl)-1-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name3-(2-chloro-4,6-dimethylphenyl)-1-(3-hydroxypropyl)-1-(pyridin-4-ylmethyl)urea
PubChem CID74246739
Molecular FormulaC18H22ClN3O2
Molecular Weight347.85 g/mol
Exact Mass347.14
IUPAC Name3-(2-chloro-4,6-dimethylphenyl)-1-(3-hydroxypropyl)-1-(pyridin-4-ylmethyl)urea
SMILESCc1cc(C)c(NC(=O)N(CCCO)Cc2ccncc2)c(Cl)c1
InChIInChI=1S/C18H22ClN3O2/c1-13-10-14(2)17(16(19)11-13)21-18(24)22(8-3-9-23)12-15-4-6-20-7-5-15/h4-7,10-11,23H,3,8-9,12H2,1-2H3,(H,21,24)
InChIKeyDLZSADKCEYNDTC-UHFFFAOYSA-N
XLogP3.77
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4,6-dimethylphenyl)-1-(3-hydroxypropyl)-1-(pyridin-4-ylmethyl)urea?
The IUPAC name of 3-(2-chloro-4,6-dimethylphenyl)-1-(3-hydroxypropyl)-1-(pyridin-4-ylmethyl)urea (CID 74246739) is 3-(2-chloro-4,6-dimethylphenyl)-1-(3-hydroxypropyl)-1-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 3-(2-chloro-4,6-dimethylphenyl)-1-(3-hydroxypropyl)-1-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 3-(2-chloro-4,6-dimethylphenyl)-1-(3-hydroxypropyl)-1-(pyridin-4-ylmethyl)urea is Cc1cc(C)c(NC(=O)N(CCCO)Cc2ccncc2)c(Cl)c1.
What is the InChIKey of 3-(2-chloro-4,6-dimethylphenyl)-1-(3-hydroxypropyl)-1-(pyridin-4-ylmethyl)urea?
The InChIKey is DLZSADKCEYNDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2/c1-13-10-14(2)17(16(19)11-13)21-18(24)22(8-3-9-23)12-15-4-6-20-7-5-15/h4-7,10-11,23H,3,8-9,12H2,1-2H3,(H,21,24).
What are the key properties of 3-(2-chloro-4,6-dimethylphenyl)-1-(3-hydroxypropyl)-1-(pyridin-4-ylmethyl)urea?
3-(2-chloro-4,6-dimethylphenyl)-1-(3-hydroxypropyl)-1-(pyridin-4-ylmethyl)urea has a molecular weight of 347.85 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4,6-dimethylphenyl)-1-(3-hydroxypropyl)-1-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 74246739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).