1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-methylphenyl)urea

C17H18N2O3 — CID 45153916

IUPAC1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NC(C)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C17H18N2O3/c1-11-4-3-5-14(8-11)19-17(20)18-12(2)13-6-7-15-16(9-13)22-10-21-15/h3-9,12H,10H2,1-2H3,(H2,18,19,20)
InChIKeyMHKYMWXSKRSIAN-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.61
Rot. Bonds3

About 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-methylphenyl)urea

1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-methylphenyl)urea (PubChem CID 45153916) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-methylphenyl)urea
PubChem CID45153916
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NC(C)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C17H18N2O3/c1-11-4-3-5-14(8-11)19-17(20)18-12(2)13-6-7-15-16(9-13)22-10-21-15/h3-9,12H,10H2,1-2H3,(H2,18,19,20)
InChIKeyMHKYMWXSKRSIAN-UHFFFAOYSA-N
XLogP3.61
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 27519093
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-fluorophenyl)urea
CID 24819117
1-(3-chlorophenyl)-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea
CID 17182100
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenyl)urea
CID 17182096
1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dimethoxyphenyl)urea
CID 26865685
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-ethylphenyl)urea
CID 26871510
methyl 4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]benzoate
CID 17218066
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(4-methylphenyl)ethyl]urea
CID 87008854
1-[1-(3-chlorophenyl)ethyl]-3-(3-methylphenyl)urea
CID 47103423
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[(2R)-3-methylbutan-2-yl]urea
CID 38290576
1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 42930014
1-(1,3-benzodioxol-5-yl)-3-[1-(2-methylphenyl)ethyl]urea
CID 51301780

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-methylphenyl)urea (CID 45153916) is 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)NC(C)c2ccc3c(c2)OCO3)c1.
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-methylphenyl)urea?
The InChIKey is MHKYMWXSKRSIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-11-4-3-5-14(8-11)19-17(20)18-12(2)13-6-7-15-16(9-13)22-10-21-15/h3-9,12H,10H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-methylphenyl)urea?
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-methylphenyl)urea has a molecular weight of 298.34 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 45153916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).