1-[2-(2-chlorophenyl)-2-hydroxypropyl]-3-[(4-cyanophenyl)methyl]urea

C18H18ClN3O2 — CID 86793254

IUPAC1-[2-(2-chlorophenyl)-2-hydroxypropyl]-3-[(4-cyanophenyl)methyl]urea
SMILESCC(O)(CNC(=O)NCc1ccc(C#N)cc1)c1ccccc1Cl
InChIInChI=1S/C18H18ClN3O2/c1-18(24,15-4-2-3-5-16(15)19)12-22-17(23)21-11-14-8-6-13(10-20)7-9-14/h2-9,24H,11-12H2,1H3,(H2,21,22,23)
InChIKeyJCASQLGFAGZSGE-UHFFFAOYSA-N
MW343.81 g/mol
LogP2.92
Rot. Bonds5

About 1-[2-(2-chlorophenyl)-2-hydroxypropyl]-3-[(4-cyanophenyl)methyl]urea

1-[2-(2-chlorophenyl)-2-hydroxypropyl]-3-[(4-cyanophenyl)methyl]urea (PubChem CID 86793254) has the molecular formula C18H18ClN3O2 and a molecular weight of 343.81 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)-2-hydroxypropyl]-3-[(4-cyanophenyl)methyl]urea.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)-2-hydroxypropyl]-3-[(4-cyanophenyl)methyl]urea
PubChem CID86793254
Molecular FormulaC18H18ClN3O2
Molecular Weight343.81 g/mol
Exact Mass343.11
IUPAC Name1-[2-(2-chlorophenyl)-2-hydroxypropyl]-3-[(4-cyanophenyl)methyl]urea
SMILESCC(O)(CNC(=O)NCc1ccc(C#N)cc1)c1ccccc1Cl
InChIInChI=1S/C18H18ClN3O2/c1-18(24,15-4-2-3-5-16(15)19)12-22-17(23)21-11-14-8-6-13(10-20)7-9-14/h2-9,24H,11-12H2,1H3,(H2,21,22,23)
InChIKeyJCASQLGFAGZSGE-UHFFFAOYSA-N
XLogP2.92
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(2-chlorophenyl)-2-hydroxypropyl]-4-cyanobenzamide
CID 86793655
N-[2-(2-chlorophenyl)-2-hydroxypropyl]-2-cyano-2-methylpropanamide
CID 86793674
1-[(4-cyanophenyl)methyl]-3-(2-hydroxy-2-propylpentyl)urea
CID 111438165
1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-[(4-cyanophenyl)methyl]urea
CID 111450482
1-[(4-cyanophenyl)methyl]-3-(2-hydroxy-2,5-dimethylhexyl)urea
CID 111454376
N-[(2R)-2-(2-chlorophenyl)-2-hydroxypropyl]-1-hydroxycyclopentane-1-carboxamide
CID 99702505
1-[(4-chlorophenyl)methyl]-3-[2-hydroxy-2-(4-phenylphenyl)propyl]urea
CID 121085776
4-[[2-(2-chlorophenyl)-2-hydroxypropyl]amino]-3-nitrobenzonitrile
CID 133472159
N-[(4-cyanophenyl)methyl]-2-(2,6-dichlorophenyl)acetamide
CID 46587432
1-[(4-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47216081
3-chloro-N-[(4-cyanophenyl)methyl]-2-methylbenzamide
CID 107096765
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(2-hydroxy-2-phenylpropyl)urea
CID 111334531

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)-2-hydroxypropyl]-3-[(4-cyanophenyl)methyl]urea?
The IUPAC name of 1-[2-(2-chlorophenyl)-2-hydroxypropyl]-3-[(4-cyanophenyl)methyl]urea (CID 86793254) is 1-[2-(2-chlorophenyl)-2-hydroxypropyl]-3-[(4-cyanophenyl)methyl]urea.
What is the SMILES notation for 1-[2-(2-chlorophenyl)-2-hydroxypropyl]-3-[(4-cyanophenyl)methyl]urea?
The canonical SMILES for 1-[2-(2-chlorophenyl)-2-hydroxypropyl]-3-[(4-cyanophenyl)methyl]urea is CC(O)(CNC(=O)NCc1ccc(C#N)cc1)c1ccccc1Cl.
What is the InChIKey of 1-[2-(2-chlorophenyl)-2-hydroxypropyl]-3-[(4-cyanophenyl)methyl]urea?
The InChIKey is JCASQLGFAGZSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O2/c1-18(24,15-4-2-3-5-16(15)19)12-22-17(23)21-11-14-8-6-13(10-20)7-9-14/h2-9,24H,11-12H2,1H3,(H2,21,22,23).
What are the key properties of 1-[2-(2-chlorophenyl)-2-hydroxypropyl]-3-[(4-cyanophenyl)methyl]urea?
1-[2-(2-chlorophenyl)-2-hydroxypropyl]-3-[(4-cyanophenyl)methyl]urea has a molecular weight of 343.81 g/mol, XLogP of 2.92, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)-2-hydroxypropyl]-3-[(4-cyanophenyl)methyl]urea is sourced from PubChem (CID 86793254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).