1-(4-butan-2-ylphenyl)-3-(3-chlorophenyl)urea

C17H19ClN2O — CID 2930662

IUPAC1-(4-butan-2-ylphenyl)-3-(3-chlorophenyl)urea
SMILESCCC(C)c1ccc(NC(=O)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C17H19ClN2O/c1-3-12(2)13-7-9-15(10-8-13)19-17(21)20-16-6-4-5-14(18)11-16/h4-12H,3H2,1-2H3,(H2,19,20,21)
InChIKeyPIVLBLBSJHOJBE-UHFFFAOYSA-N
MW302.81 g/mol
LogP5.50
Rot. Bonds4

About 1-(4-butan-2-ylphenyl)-3-(3-chlorophenyl)urea

1-(4-butan-2-ylphenyl)-3-(3-chlorophenyl)urea (PubChem CID 2930662) has the molecular formula C17H19ClN2O and a molecular weight of 302.81 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenyl)-3-(3-chlorophenyl)urea.

Molecular Properties

Compound Name1-(4-butan-2-ylphenyl)-3-(3-chlorophenyl)urea
PubChem CID2930662
Molecular FormulaC17H19ClN2O
Molecular Weight302.81 g/mol
Exact Mass302.12
IUPAC Name1-(4-butan-2-ylphenyl)-3-(3-chlorophenyl)urea
SMILESCCC(C)c1ccc(NC(=O)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C17H19ClN2O/c1-3-12(2)13-7-9-15(10-8-13)19-17(21)20-16-6-4-5-14(18)11-16/h4-12H,3H2,1-2H3,(H2,19,20,21)
InChIKeyPIVLBLBSJHOJBE-UHFFFAOYSA-N
XLogP5.50
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.81
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-chlorophenyl)-3-[4-(1-hydroxyethyl)phenyl]urea
CID 60723574
1-[(2R)-butan-2-yl]-3-(3-chlorophenyl)urea
CID 1376673
N'-(3-chlorophenyl)-N-(4-propan-2-ylphenyl)oxamide
CID 44996296
N-(3-chlorophenyl)-2-methylbutanamide
CID 4636150
N-[4-[(2R)-butan-2-yl]phenyl]-2,5-dichlorobenzamide
CID 966188
1-(3-chlorophenyl)-3-(3-ethylphenyl)urea
CID 3247942
1-(3-chlorophenyl)-3-[(1S)-1-(4-methylphenyl)propyl]urea
CID 94841868
CID 168763640
CID 168763640
1-(3-chlorophenyl)-3-(4-ethoxyphenyl)urea;1-(4-ethoxyphenyl)-3-phenylurea
CID 69341761
3-benzamido-N-(4-butan-2-ylphenyl)benzamide
CID 5224241
1-(3-chlorophenyl)-3-(4-methoxyphenyl)urea
CID 727874
1-(3-chlorophenyl)-3-(3-oxopentan-2-yl)urea
CID 64993875

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylphenyl)-3-(3-chlorophenyl)urea?
The IUPAC name of 1-(4-butan-2-ylphenyl)-3-(3-chlorophenyl)urea (CID 2930662) is 1-(4-butan-2-ylphenyl)-3-(3-chlorophenyl)urea.
What is the SMILES notation for 1-(4-butan-2-ylphenyl)-3-(3-chlorophenyl)urea?
The canonical SMILES for 1-(4-butan-2-ylphenyl)-3-(3-chlorophenyl)urea is CCC(C)c1ccc(NC(=O)Nc2cccc(Cl)c2)cc1.
What is the InChIKey of 1-(4-butan-2-ylphenyl)-3-(3-chlorophenyl)urea?
The InChIKey is PIVLBLBSJHOJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O/c1-3-12(2)13-7-9-15(10-8-13)19-17(21)20-16-6-4-5-14(18)11-16/h4-12H,3H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-(4-butan-2-ylphenyl)-3-(3-chlorophenyl)urea?
1-(4-butan-2-ylphenyl)-3-(3-chlorophenyl)urea has a molecular weight of 302.81 g/mol, XLogP of 5.50, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylphenyl)-3-(3-chlorophenyl)urea is sourced from PubChem (CID 2930662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).