1-(2-cyanoethyl)-3-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)urea

C16H14Cl2N4O — CID 2282452

IUPAC1-(2-cyanoethyl)-3-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)urea
SMILESN#CCCN(Cc1cccnc1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H14Cl2N4O/c17-14-5-4-13(9-15(14)18)21-16(23)22(8-2-6-19)11-12-3-1-7-20-10-12/h1,3-5,7,9-10H,2,8,11H2,(H,21,23)
InChIKeyLRJOBDRVDRKYPD-UHFFFAOYSA-N
MW349.22 g/mol
LogP4.34
Rot. Bonds5

About 1-(2-cyanoethyl)-3-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)urea

1-(2-cyanoethyl)-3-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)urea (PubChem CID 2282452) has the molecular formula C16H14Cl2N4O and a molecular weight of 349.22 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-3-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-(2-cyanoethyl)-3-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)urea
PubChem CID2282452
Molecular FormulaC16H14Cl2N4O
Molecular Weight349.22 g/mol
Exact Mass348.05
IUPAC Name1-(2-cyanoethyl)-3-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)urea
SMILESN#CCCN(Cc1cccnc1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H14Cl2N4O/c17-14-5-4-13(9-15(14)18)21-16(23)22(8-2-6-19)11-12-3-1-7-20-10-12/h1,3-5,7,9-10H,2,8,11H2,(H,21,23)
InChIKeyLRJOBDRVDRKYPD-UHFFFAOYSA-N
XLogP4.34
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-cyanoethyl)-2-[[(3,4-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 5125401
1-(2-cyanoethyl)-3-(3,4-dihydro-2H-chromen-6-yl)-1-(pyridin-3-ylmethyl)urea
CID 71852443
1-(2-cyanoethyl)-1-(pyridin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
CID 115667786
5-bromo-2-chloro-N-[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]benzamide
CID 2377960
2,3-dichloro-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 134013348
1-(2-cyanoethyl)-3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 2818689
2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 42769539
1-[(3,4-dichlorophenyl)methyl]-1-(3-hydroxypropyl)-3-pyridin-3-ylurea
CID 47815542
2-chloro-N-(2-cyanoethyl)-4-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 134013347
ethyl 3-[[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]amino]benzoate
CID 3846043
3-[[2-cyanoethyl(pyridin-3-ylmethyl)carbamoyl]-methylamino]propanoic acid
CID 61183826
2-hydroxyethyl N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)carbamate
CID 79346037

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-3-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-(2-cyanoethyl)-3-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)urea (CID 2282452) is 1-(2-cyanoethyl)-3-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-(2-cyanoethyl)-3-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-(2-cyanoethyl)-3-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)urea is N#CCCN(Cc1cccnc1)C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(2-cyanoethyl)-3-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)urea?
The InChIKey is LRJOBDRVDRKYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N4O/c17-14-5-4-13(9-15(14)18)21-16(23)22(8-2-6-19)11-12-3-1-7-20-10-12/h1,3-5,7,9-10H,2,8,11H2,(H,21,23).
What are the key properties of 1-(2-cyanoethyl)-3-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)urea?
1-(2-cyanoethyl)-3-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)urea has a molecular weight of 349.22 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-3-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 2282452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).