3-[2-(2-chloro-6-fluorophenyl)ethyl]-1-methyl-1-(pyridin-4-ylmethyl)urea

C16H17ClFN3O — CID 71969304

IUPAC3-[2-(2-chloro-6-fluorophenyl)ethyl]-1-methyl-1-(pyridin-4-ylmethyl)urea
SMILESCN(Cc1ccncc1)C(=O)NCCc1c(F)cccc1Cl
InChIInChI=1S/C16H17ClFN3O/c1-21(11-12-5-8-19-9-6-12)16(22)20-10-7-13-14(17)3-2-4-15(13)18/h2-6,8-9H,7,10-11H2,1H3,(H,20,22)
InChIKeyZSJZFSBNIVJQOY-UHFFFAOYSA-N
MW321.78 g/mol
LogP3.26
Rot. Bonds5

About 3-[2-(2-chloro-6-fluorophenyl)ethyl]-1-methyl-1-(pyridin-4-ylmethyl)urea

3-[2-(2-chloro-6-fluorophenyl)ethyl]-1-methyl-1-(pyridin-4-ylmethyl)urea (PubChem CID 71969304) has the molecular formula C16H17ClFN3O and a molecular weight of 321.78 g/mol. Its IUPAC name is 3-[2-(2-chloro-6-fluorophenyl)ethyl]-1-methyl-1-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name3-[2-(2-chloro-6-fluorophenyl)ethyl]-1-methyl-1-(pyridin-4-ylmethyl)urea
PubChem CID71969304
Molecular FormulaC16H17ClFN3O
Molecular Weight321.78 g/mol
Exact Mass321.10
IUPAC Name3-[2-(2-chloro-6-fluorophenyl)ethyl]-1-methyl-1-(pyridin-4-ylmethyl)urea
SMILESCN(Cc1ccncc1)C(=O)NCCc1c(F)cccc1Cl
InChIInChI=1S/C16H17ClFN3O/c1-21(11-12-5-8-19-9-6-12)16(22)20-10-7-13-14(17)3-2-4-15(13)18/h2-6,8-9H,7,10-11H2,1H3,(H,20,22)
InChIKeyZSJZFSBNIVJQOY-UHFFFAOYSA-N
XLogP3.26
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.78
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[2-(2-chloro-6-fluorophenyl)ethyl]-1-methyl-1-(pyridin-4-ylmethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[benzyl(methyl)carbamoyl]amino]-N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropylpropanamide
CID 56516235
2,3-difluoro-N-methyl-N-(pyridin-4-ylmethyl)benzamide
CID 62649865
1-[(4-chlorophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]-1-methylurea
CID 51274165
2-[(2-chloro-6-fluorophenyl)methoxy]-3-(4-fluorophenyl)-N-methyl-N-(pyridin-4-ylmethyl)imidazole-4-carboxamide
CID 71118566
1-[(2-chloro-6-fluorophenyl)methyl]-1-methyl-3-pyridin-3-ylurea
CID 17393832
3-[2-(2,6-dichlorophenyl)ethyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 86855145
1-[(3,4-dichlorophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]-1-methylurea
CID 9266283
3-[2-(3-chlorophenyl)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea
CID 108989264
N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide
CID 60628558
N-[(2-chloro-6-fluorophenyl)methyl]-2-pyridin-4-ylethanamine
CID 54944255
[2-chloro-6-[methyl(pyridin-4-ylmethyl)amino]phenyl]methanol
CID 43564416
2-amino-3-fluoro-N-methyl-N-(pyridin-4-ylmethyl)benzamide
CID 62662222

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chloro-6-fluorophenyl)ethyl]-1-methyl-1-(pyridin-4-ylmethyl)urea?
The IUPAC name of 3-[2-(2-chloro-6-fluorophenyl)ethyl]-1-methyl-1-(pyridin-4-ylmethyl)urea (CID 71969304) is 3-[2-(2-chloro-6-fluorophenyl)ethyl]-1-methyl-1-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 3-[2-(2-chloro-6-fluorophenyl)ethyl]-1-methyl-1-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 3-[2-(2-chloro-6-fluorophenyl)ethyl]-1-methyl-1-(pyridin-4-ylmethyl)urea is CN(Cc1ccncc1)C(=O)NCCc1c(F)cccc1Cl.
What is the InChIKey of 3-[2-(2-chloro-6-fluorophenyl)ethyl]-1-methyl-1-(pyridin-4-ylmethyl)urea?
The InChIKey is ZSJZFSBNIVJQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN3O/c1-21(11-12-5-8-19-9-6-12)16(22)20-10-7-13-14(17)3-2-4-15(13)18/h2-6,8-9H,7,10-11H2,1H3,(H,20,22).
What are the key properties of 3-[2-(2-chloro-6-fluorophenyl)ethyl]-1-methyl-1-(pyridin-4-ylmethyl)urea?
3-[2-(2-chloro-6-fluorophenyl)ethyl]-1-methyl-1-(pyridin-4-ylmethyl)urea has a molecular weight of 321.78 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chloro-6-fluorophenyl)ethyl]-1-methyl-1-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 71969304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).