1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-ethylphenyl)urea

C18H20N2O3 — CID 26871510

IUPAC1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-ethylphenyl)urea
SMILESCCc1ccc(NC(=O)N[C@@H](C)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H20N2O3/c1-3-13-4-7-15(8-5-13)20-18(21)19-12(2)14-6-9-16-17(10-14)23-11-22-16/h4-10,12H,3,11H2,1-2H3,(H2,19,20,21)/t12-/m0/s1
InChIKeyKEOQYPMORPBHTK-LBPRGKRZSA-N
MW312.37 g/mol
LogP3.86
Rot. Bonds4

About 1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-ethylphenyl)urea

1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-ethylphenyl)urea (PubChem CID 26871510) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-ethylphenyl)urea.

Molecular Properties

Compound Name1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-ethylphenyl)urea
PubChem CID26871510
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-ethylphenyl)urea
SMILESCCc1ccc(NC(=O)N[C@@H](C)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H20N2O3/c1-3-13-4-7-15(8-5-13)20-18(21)19-12(2)14-6-9-16-17(10-14)23-11-22-16/h4-10,12H,3,11H2,1-2H3,(H2,19,20,21)/t12-/m0/s1
InChIKeyKEOQYPMORPBHTK-LBPRGKRZSA-N
XLogP3.86
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-fluorophenyl)urea
CID 24819117
methyl 4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]benzoate
CID 17218066
1-(1,3-benzodioxol-5-yl)-3-(4-ethylphenyl)urea
CID 6466543
1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(4-ethylphenyl)ethyl]urea
CID 127567236
1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethylphenyl)ethyl]thiourea
CID 19675076
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-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-methylphenyl)urea
CID 45153916
3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(4-ethylphenyl)ethyl]propanamide
CID 94064618
tert-butyl N-[4-[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]phenyl]carbamate
CID 35075309
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[(2R)-3-methylbutan-2-yl]urea
CID 38290576
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-butylurea
CID 27459871

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-ethylphenyl)urea?
The IUPAC name of 1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-ethylphenyl)urea (CID 26871510) is 1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-ethylphenyl)urea.
What is the SMILES notation for 1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-ethylphenyl)urea?
The canonical SMILES for 1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-ethylphenyl)urea is CCc1ccc(NC(=O)N[C@@H](C)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-ethylphenyl)urea?
The InChIKey is KEOQYPMORPBHTK-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-3-13-4-7-15(8-5-13)20-18(21)19-12(2)14-6-9-16-17(10-14)23-11-22-16/h4-10,12H,3,11H2,1-2H3,(H2,19,20,21)/t12-/m0/s1.
What are the key properties of 1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-ethylphenyl)urea?
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-ethylphenyl)urea has a molecular weight of 312.37 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-ethylphenyl)urea is sourced from PubChem (CID 26871510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).