1-[3-(1,3-benzodioxol-5-yl)phenyl]-3-(4-chlorophenyl)urea

C20H15ClN2O3 — CID 135376438

IUPAC1-[3-(1,3-benzodioxol-5-yl)phenyl]-3-(4-chlorophenyl)urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C20H15ClN2O3/c21-15-5-7-16(8-6-15)22-20(24)23-17-3-1-2-13(10-17)14-4-9-18-19(11-14)26-12-25-18/h1-11H,12H2,(H2,22,23,24)
InChIKeyHLUHOLJVHDSVRY-UHFFFAOYSA-N
MW366.80 g/mol
LogP5.38
Rot. Bonds3

About 1-[3-(1,3-benzodioxol-5-yl)phenyl]-3-(4-chlorophenyl)urea

1-[3-(1,3-benzodioxol-5-yl)phenyl]-3-(4-chlorophenyl)urea (PubChem CID 135376438) has the molecular formula C20H15ClN2O3 and a molecular weight of 366.80 g/mol. Its IUPAC name is 1-[3-(1,3-benzodioxol-5-yl)phenyl]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[3-(1,3-benzodioxol-5-yl)phenyl]-3-(4-chlorophenyl)urea
PubChem CID135376438
Molecular FormulaC20H15ClN2O3
Molecular Weight366.80 g/mol
Exact Mass366.08
IUPAC Name1-[3-(1,3-benzodioxol-5-yl)phenyl]-3-(4-chlorophenyl)urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C20H15ClN2O3/c21-15-5-7-16(8-6-15)22-20(24)23-17-3-1-2-13(10-17)14-4-9-18-19(11-14)26-12-25-18/h1-11H,12H2,(H2,22,23,24)
InChIKeyHLUHOLJVHDSVRY-UHFFFAOYSA-N
XLogP5.38
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.80
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chlorophenyl)-1-{3-[(1E)-2-(4-methoxyphenyl)ethenyl]phenyl}urea
CID 138393289
1-[1-(1,3-Benzodioxol-5-yl)ethyl]-3-(4-chlorophenyl)urea
CID 24819764
1-(4-Chlorophenyl)-3-[3-(3-methoxyphenyl)phenyl]urea
CID 135376155
1-{4-[(2E)-3-(2H-1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl}-3-(4-chlorophenyl)urea
CID 11452912
6-[(1,3-benzodioxol-5-ylmethyl)amino]-3-(4-chlorophenyl)pyrimidine-2,4(1H,3H)-dione
CID 3241391
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)penta-2,4-dienamide
CID 46887699
1-(4-Chlorophenyl)-3-[3-(3-propan-2-yloxyphenyl)phenyl]urea
CID 137636294
1-(4-chlorophenyl)-3-[3-[(Z)-2-(4-methoxyphenyl)ethenyl]phenyl]urea
CID 155520008
1-[1-(1,3-Benzodioxol-5-yl)ethyl]-3-(2-chlorophenyl)urea
CID 17283491
4-(1,3-benzodioxol-5-ylmethyl)-N-(2-chlorophenyl)piperazine-1-carboxamide
CID 1070815
1-(1,3-Benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)urea
CID 675529
1-(1,3-Benzodioxol-5-ylmethyl)-3-(3-chlorophenyl)urea
CID 858195

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)phenyl]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)phenyl]-3-(4-chlorophenyl)urea (CID 135376438) is 1-[3-(1,3-benzodioxol-5-yl)phenyl]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[3-(1,3-benzodioxol-5-yl)phenyl]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[3-(1,3-benzodioxol-5-yl)phenyl]-3-(4-chlorophenyl)urea is O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2ccc3c(c2)OCO3)c1.
What is the InChIKey of 1-[3-(1,3-benzodioxol-5-yl)phenyl]-3-(4-chlorophenyl)urea?
The InChIKey is HLUHOLJVHDSVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O3/c21-15-5-7-16(8-6-15)22-20(24)23-17-3-1-2-13(10-17)14-4-9-18-19(11-14)26-12-25-18/h1-11H,12H2,(H2,22,23,24).
What are the key properties of 1-[3-(1,3-benzodioxol-5-yl)phenyl]-3-(4-chlorophenyl)urea?
1-[3-(1,3-benzodioxol-5-yl)phenyl]-3-(4-chlorophenyl)urea has a molecular weight of 366.80 g/mol, XLogP of 5.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzodioxol-5-yl)phenyl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 135376438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).