3-(3,4-dichlorophenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-1-propan-2-ylurea

C20H22Cl2N2O — CID 42702397

IUPAC3-(3,4-dichlorophenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-1-propan-2-ylurea
SMILESC/C(=C\c1ccccc1)CN(C(=O)Nc1ccc(Cl)c(Cl)c1)C(C)C
InChIInChI=1S/C20H22Cl2N2O/c1-14(2)24(13-15(3)11-16-7-5-4-6-8-16)20(25)23-17-9-10-18(21)19(22)12-17/h4-12,14H,13H2,1-3H3,(H,23,25)/b15-11+
InChIKeyXLYJAWRDYBKSJY-RVDMUPIBSA-N
MW377.32 g/mol
LogP6.34
Rot. Bonds5

About 3-(3,4-dichlorophenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-1-propan-2-ylurea

3-(3,4-dichlorophenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-1-propan-2-ylurea (PubChem CID 42702397) has the molecular formula C20H22Cl2N2O and a molecular weight of 377.32 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-1-propan-2-ylurea.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-1-propan-2-ylurea
PubChem CID42702397
Molecular FormulaC20H22Cl2N2O
Molecular Weight377.32 g/mol
Exact Mass376.11
IUPAC Name3-(3,4-dichlorophenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-1-propan-2-ylurea
SMILESC/C(=C\c1ccccc1)CN(C(=O)Nc1ccc(Cl)c(Cl)c1)C(C)C
InChIInChI=1S/C20H22Cl2N2O/c1-14(2)24(13-15(3)11-16-7-5-4-6-8-16)20(25)23-17-9-10-18(21)19(22)12-17/h4-12,14H,13H2,1-3H3,(H,23,25)/b15-11+
InChIKeyXLYJAWRDYBKSJY-RVDMUPIBSA-N
XLogP6.34
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.32
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-benzyl-3-(3,4-dichlorophenyl)-1-[5-(diethylamino)pentan-2-yl]urea
CID 42695686
2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid
CID 60838290
methyl 2-[(3-chloro-4-methylphenyl)carbamoyl-propan-2-ylamino]acetate
CID 60970548
1-benzyl-1-[(E)-2-methyl-3-phenylprop-2-enyl]-3-phenylurea
CID 42697732
N-(3,4-dichlorophenyl)-2-[2-phenylethenylsulfonyl(1-phenylethyl)amino]acetamide
CID 5145745
1-butyl-3-(3,4-dichlorophenyl)-1-methylurea;N-phenylacetamide
CID 174814667
N-(3,4-dichlorophenyl)-N'-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]oxamide
CID 45054187
1-[(3,4-dichlorophenyl)methyl]-3-[3-(difluoromethyl)phenyl]-1-propan-2-ylurea
CID 56527717
N-(3,4-dichlorophenyl)-2-[methyl(propan-2-yl)amino]acetamide
CID 17430297
3-(3,4-dichlorophenyl)-1-methyl-1-(2-methylpropyl)urea
CID 47278262
1-benzhydryl-3-(3,4-dichlorophenyl)-1-[(2-methoxyphenyl)methyl]urea
CID 42709304
1-[(2E)-2-benzylideneheptyl]-3-(4-methoxyphenyl)-1-propan-2-ylurea
CID 42700321

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-1-propan-2-ylurea?
The IUPAC name of 3-(3,4-dichlorophenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-1-propan-2-ylurea (CID 42702397) is 3-(3,4-dichlorophenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-1-propan-2-ylurea.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-1-propan-2-ylurea?
The canonical SMILES for 3-(3,4-dichlorophenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-1-propan-2-ylurea is C/C(=C\c1ccccc1)CN(C(=O)Nc1ccc(Cl)c(Cl)c1)C(C)C.
What is the InChIKey of 3-(3,4-dichlorophenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-1-propan-2-ylurea?
The InChIKey is XLYJAWRDYBKSJY-RVDMUPIBSA-N. The full InChI is InChI=1S/C20H22Cl2N2O/c1-14(2)24(13-15(3)11-16-7-5-4-6-8-16)20(25)23-17-9-10-18(21)19(22)12-17/h4-12,14H,13H2,1-3H3,(H,23,25)/b15-11+.
What are the key properties of 3-(3,4-dichlorophenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-1-propan-2-ylurea?
3-(3,4-dichlorophenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-1-propan-2-ylurea has a molecular weight of 377.32 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-1-propan-2-ylurea is sourced from PubChem (CID 42702397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).