1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4-chloro-2-methoxy-5-methylphenyl)urea

C18H19ClN2O4 — CID 113217424

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4-chloro-2-methoxy-5-methylphenyl)urea
SMILESCOc1cc(Cl)c(C)cc1NC(=O)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H19ClN2O4/c1-11-7-14(16(23-2)9-13(11)19)21-18(22)20-6-5-12-3-4-15-17(8-12)25-10-24-15/h3-4,7-9H,5-6,10H2,1-2H3,(H2,20,21,22)
InChIKeyGUZPZFLJZDETRV-UHFFFAOYSA-N
MW362.81 g/mol
LogP3.75
Rot. Bonds5

About 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4-chloro-2-methoxy-5-methylphenyl)urea

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4-chloro-2-methoxy-5-methylphenyl)urea (PubChem CID 113217424) has the molecular formula C18H19ClN2O4 and a molecular weight of 362.81 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4-chloro-2-methoxy-5-methylphenyl)urea.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4-chloro-2-methoxy-5-methylphenyl)urea
PubChem CID113217424
Molecular FormulaC18H19ClN2O4
Molecular Weight362.81 g/mol
Exact Mass362.10
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4-chloro-2-methoxy-5-methylphenyl)urea
SMILESCOc1cc(Cl)c(C)cc1NC(=O)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H19ClN2O4/c1-11-7-14(16(23-2)9-13(11)19)21-18(22)20-6-5-12-3-4-15-17(8-12)25-10-24-15/h3-4,7-9H,5-6,10H2,1-2H3,(H2,20,21,22)
InChIKeyGUZPZFLJZDETRV-UHFFFAOYSA-N
XLogP3.75
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.81
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide
CID 108998800
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,4-dichlorophenyl)urea
CID 113217420
3-(1,3-benzodioxol-5-yl)-N-(4-chloro-2,5-dimethoxyphenyl)propanamide
CID 17423969
1-(4-chloro-2-methoxy-5-methylphenyl)-3-[2-(2-fluorophenyl)ethyl]urea
CID 108900136
1-(4-chloro-2-methoxy-5-methylphenyl)-3-(2-methoxyethyl)urea
CID 47196271
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine
CID 111589420
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111589419
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chloro-2,5-dimethoxyphenyl)thiourea
CID 1213399
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(3-fluoro-4-methoxyphenyl)methyl]urea
CID 86928622
1-(4-chloro-2-methoxy-5-methylphenyl)-3-[3-(2-methylphenoxy)propyl]urea
CID 108883971
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-methoxy-1,5-dimethylpyrazol-4-yl)urea
CID 72892766
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-4-methylphenyl)urea
CID 51168538

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4-chloro-2-methoxy-5-methylphenyl)urea?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4-chloro-2-methoxy-5-methylphenyl)urea (CID 113217424) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4-chloro-2-methoxy-5-methylphenyl)urea.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4-chloro-2-methoxy-5-methylphenyl)urea?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4-chloro-2-methoxy-5-methylphenyl)urea is COc1cc(Cl)c(C)cc1NC(=O)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4-chloro-2-methoxy-5-methylphenyl)urea?
The InChIKey is GUZPZFLJZDETRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O4/c1-11-7-14(16(23-2)9-13(11)19)21-18(22)20-6-5-12-3-4-15-17(8-12)25-10-24-15/h3-4,7-9H,5-6,10H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4-chloro-2-methoxy-5-methylphenyl)urea?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4-chloro-2-methoxy-5-methylphenyl)urea has a molecular weight of 362.81 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4-chloro-2-methoxy-5-methylphenyl)urea is sourced from PubChem (CID 113217424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).