3-(4-chlorophenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-1-(2-pyridin-2-ylethyl)urea

C24H24ClN3O — CID 42697640

IUPAC3-(4-chlorophenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-1-(2-pyridin-2-ylethyl)urea
SMILESC/C(=C\c1ccccc1)CN(CCc1ccccn1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C24H24ClN3O/c1-19(17-20-7-3-2-4-8-20)18-28(16-14-22-9-5-6-15-26-22)24(29)27-23-12-10-21(25)11-13-23/h2-13,15,17H,14,16,18H2,1H3,(H,27,29)/b19-17+
InChIKeyHBIBZKNTHPYVBS-HTXNQAPBSA-N
MW405.93 g/mol
LogP5.92
Rot. Bonds7

About 3-(4-chlorophenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-1-(2-pyridin-2-ylethyl)urea

3-(4-chlorophenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-1-(2-pyridin-2-ylethyl)urea (PubChem CID 42697640) has the molecular formula C24H24ClN3O and a molecular weight of 405.93 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-1-(2-pyridin-2-ylethyl)urea.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-1-(2-pyridin-2-ylethyl)urea
PubChem CID42697640
Molecular FormulaC24H24ClN3O
Molecular Weight405.93 g/mol
Exact Mass405.16
IUPAC Name3-(4-chlorophenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-1-(2-pyridin-2-ylethyl)urea
SMILESC/C(=C\c1ccccc1)CN(CCc1ccccn1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C24H24ClN3O/c1-19(17-20-7-3-2-4-8-20)18-28(16-14-22-9-5-6-15-26-22)24(29)27-23-12-10-21(25)11-13-23/h2-13,15,17H,14,16,18H2,1H3,(H,27,29)/b19-17+
InChIKeyHBIBZKNTHPYVBS-HTXNQAPBSA-N
XLogP5.92
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.93
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(2,4-dichlorophenyl)ethyl]-3-(4-ethoxyphenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]urea
CID 6107010
1-benzyl-1-[(E)-2-methyl-3-phenylprop-2-enyl]-3-phenylurea
CID 42697732
3-(4-cyanophenyl)-1-ethyl-1-(2-pyridin-2-ylethyl)urea
CID 23994401
3-(4-bromophenyl)-1-[(2-chlorophenyl)methyl]-1-(2-pyridin-2-ylethyl)urea
CID 1057498
3-(3-chlorophenyl)-1-(2-phenylethyl)-1-(pyridin-2-ylmethyl)urea
CID 121084605
1-[(3-methylthiophen-2-yl)methyl]-3-phenyl-1-(2-pyridin-2-ylethyl)urea
CID 42703373
3-(3,5-dimethylphenyl)-1-ethyl-1-(2-pyridin-2-ylethyl)urea
CID 23767643
3-(4-chlorophenyl)-1-cyclopentyl-1-(pyridin-2-ylmethyl)urea
CID 150027753
1-methyl-1-(2-pyridin-2-ylethyl)-3-[4-(triazol-2-yl)phenyl]urea
CID 86994772
N-(4-chlorophenyl)-2-[methylsulfonyl(pyridin-2-ylmethyl)amino]acetamide
CID 113151514
3-(3,5-dimethylphenyl)-1-(2-phenylethyl)-1-(pyridin-2-ylmethyl)urea
CID 121084600
2-[4-chloro-N-(pyridin-2-ylmethyl)anilino]acetic acid
CID 54925675

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-1-(2-pyridin-2-ylethyl)urea?
The IUPAC name of 3-(4-chlorophenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-1-(2-pyridin-2-ylethyl)urea (CID 42697640) is 3-(4-chlorophenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-1-(2-pyridin-2-ylethyl)urea.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-1-(2-pyridin-2-ylethyl)urea?
The canonical SMILES for 3-(4-chlorophenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-1-(2-pyridin-2-ylethyl)urea is C/C(=C\c1ccccc1)CN(CCc1ccccn1)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-1-(2-pyridin-2-ylethyl)urea?
The InChIKey is HBIBZKNTHPYVBS-HTXNQAPBSA-N. The full InChI is InChI=1S/C24H24ClN3O/c1-19(17-20-7-3-2-4-8-20)18-28(16-14-22-9-5-6-15-26-22)24(29)27-23-12-10-21(25)11-13-23/h2-13,15,17H,14,16,18H2,1H3,(H,27,29)/b19-17+.
What are the key properties of 3-(4-chlorophenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-1-(2-pyridin-2-ylethyl)urea?
3-(4-chlorophenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-1-(2-pyridin-2-ylethyl)urea has a molecular weight of 405.93 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-1-(2-pyridin-2-ylethyl)urea is sourced from PubChem (CID 42697640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).