1-(3-chloro-4-cyanophenyl)-3-[(1R)-1-pyridin-2-ylethyl]urea

C15H13ClN4O — CID 94775392

IUPAC1-(3-chloro-4-cyanophenyl)-3-[(1R)-1-pyridin-2-ylethyl]urea
SMILESC[C@@H](NC(=O)Nc1ccc(C#N)c(Cl)c1)c1ccccn1
InChIInChI=1S/C15H13ClN4O/c1-10(14-4-2-3-7-18-14)19-15(21)20-12-6-5-11(9-17)13(16)8-12/h2-8,10H,1H3,(H2,19,20,21)/t10-/m1/s1
InChIKeyWRRPVCZENVMRAG-SNVBAGLBSA-N
MW300.75 g/mol
LogP3.49
Rot. Bonds3

About 1-(3-chloro-4-cyanophenyl)-3-[(1R)-1-pyridin-2-ylethyl]urea

1-(3-chloro-4-cyanophenyl)-3-[(1R)-1-pyridin-2-ylethyl]urea (PubChem CID 94775392) has the molecular formula C15H13ClN4O and a molecular weight of 300.75 g/mol. Its IUPAC name is 1-(3-chloro-4-cyanophenyl)-3-[(1R)-1-pyridin-2-ylethyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-cyanophenyl)-3-[(1R)-1-pyridin-2-ylethyl]urea
PubChem CID94775392
Molecular FormulaC15H13ClN4O
Molecular Weight300.75 g/mol
Exact Mass300.08
IUPAC Name1-(3-chloro-4-cyanophenyl)-3-[(1R)-1-pyridin-2-ylethyl]urea
SMILESC[C@@H](NC(=O)Nc1ccc(C#N)c(Cl)c1)c1ccccn1
InChIInChI=1S/C15H13ClN4O/c1-10(14-4-2-3-7-18-14)19-15(21)20-12-6-5-11(9-17)13(16)8-12/h2-8,10H,1H3,(H2,19,20,21)/t10-/m1/s1
InChIKeyWRRPVCZENVMRAG-SNVBAGLBSA-N
XLogP3.49
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chlorophenyl)-3-[(1R)-1-pyridin-2-ylethyl]urea
CID 41083408
1-(4-propan-2-ylphenyl)-3-(1-pyridin-2-ylethyl)urea
CID 17182556
1-(3-methylsulfanylphenyl)-3-(1-pyridin-2-ylethyl)urea
CID 17182597
N-(3-chloro-4-cyanophenyl)-3-hydroxypyridine-2-carboxamide
CID 54861491
1-(3-chloro-4-cyanophenyl)-3-ethylurea
CID 115569840
1-(3-chloro-4-cyanophenyl)-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea
CID 111116794
N,N-dipropyl-4-(1-pyridin-2-ylethylcarbamoylamino)benzamide
CID 51118854
1-(2-cyclopropyl-1,3-benzothiazol-6-yl)-3-[(1R)-1-pyridin-2-ylethyl]urea
CID 94826103
2-fluoro-4-(1-pyridin-2-ylethylamino)benzonitrile
CID 113295538
(2R)-2-amino-N-(3-chloro-4-cyanophenyl)-2-phenylacetamide
CID 61149344
4-[(2-cyanoacetyl)amino]-N-[(1S)-1-pyridin-2-ylethyl]benzamide
CID 41024194
1-[4-(2-cyano-2-pyridin-2-ylacetyl)phenyl]-3-propan-2-ylurea
CID 167989528

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-cyanophenyl)-3-[(1R)-1-pyridin-2-ylethyl]urea?
The IUPAC name of 1-(3-chloro-4-cyanophenyl)-3-[(1R)-1-pyridin-2-ylethyl]urea (CID 94775392) is 1-(3-chloro-4-cyanophenyl)-3-[(1R)-1-pyridin-2-ylethyl]urea.
What is the SMILES notation for 1-(3-chloro-4-cyanophenyl)-3-[(1R)-1-pyridin-2-ylethyl]urea?
The canonical SMILES for 1-(3-chloro-4-cyanophenyl)-3-[(1R)-1-pyridin-2-ylethyl]urea is C[C@@H](NC(=O)Nc1ccc(C#N)c(Cl)c1)c1ccccn1.
What is the InChIKey of 1-(3-chloro-4-cyanophenyl)-3-[(1R)-1-pyridin-2-ylethyl]urea?
The InChIKey is WRRPVCZENVMRAG-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H13ClN4O/c1-10(14-4-2-3-7-18-14)19-15(21)20-12-6-5-11(9-17)13(16)8-12/h2-8,10H,1H3,(H2,19,20,21)/t10-/m1/s1.
What are the key properties of 1-(3-chloro-4-cyanophenyl)-3-[(1R)-1-pyridin-2-ylethyl]urea?
1-(3-chloro-4-cyanophenyl)-3-[(1R)-1-pyridin-2-ylethyl]urea has a molecular weight of 300.75 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-cyanophenyl)-3-[(1R)-1-pyridin-2-ylethyl]urea is sourced from PubChem (CID 94775392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).