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

C19H22N2O3 — CID 127567236

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(4-ethylphenyl)ethyl]urea
SMILESCCc1ccc(C(C)NC(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H22N2O3/c1-3-14-4-7-16(8-5-14)13(2)21-19(22)20-11-15-6-9-17-18(10-15)24-12-23-17/h4-10,13H,3,11-12H2,1-2H3,(H2,20,21,22)
InChIKeyDJASAUDAKLLHFG-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.54
Rot. Bonds5

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

1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(4-ethylphenyl)ethyl]urea (PubChem CID 127567236) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(4-ethylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(4-ethylphenyl)ethyl]urea
PubChem CID127567236
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(4-ethylphenyl)ethyl]urea
SMILESCCc1ccc(C(C)NC(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H22N2O3/c1-3-14-4-7-16(8-5-14)13(2)21-19(22)20-11-15-6-9-17-18(10-15)24-12-23-17/h4-10,13H,3,11-12H2,1-2H3,(H2,20,21,22)
InChIKeyDJASAUDAKLLHFG-UHFFFAOYSA-N
XLogP3.54
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-1-(3,4-difluorophenyl)ethyl]urea
CID 27516317
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-benzylurea
CID 17457631
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-ethylphenyl)urea
CID 26871510
3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(4-ethylphenyl)ethyl]propanamide
CID 94064618
(2R)-2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)propanoic acid
CID 908999
2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)butanoic acid
CID 62905415
ethyl 2-[4-[(1S)-1-(1,3-benzodioxol-5-ylmethylcarbamoylamino)ethyl]-2-methoxyphenoxy]acetate
CID 51961679
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide
CID 8531495
1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea
CID 17277591
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-butylurea
CID 27459871
1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea
CID 108914614
1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethylphenyl)ethyl]thiourea
CID 19675076

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(4-ethylphenyl)ethyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(4-ethylphenyl)ethyl]urea (CID 127567236) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(4-ethylphenyl)ethyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(4-ethylphenyl)ethyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(4-ethylphenyl)ethyl]urea is CCc1ccc(C(C)NC(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(4-ethylphenyl)ethyl]urea?
The InChIKey is DJASAUDAKLLHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-3-14-4-7-16(8-5-14)13(2)21-19(22)20-11-15-6-9-17-18(10-15)24-12-23-17/h4-10,13H,3,11-12H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(4-ethylphenyl)ethyl]urea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(4-ethylphenyl)ethyl]urea has a molecular weight of 326.40 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(4-ethylphenyl)ethyl]urea is sourced from PubChem (CID 127567236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).