1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-chlorophenyl)ethyl]-1-ethylurea

C19H21ClN2O3 — CID 86925059

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-chlorophenyl)ethyl]-1-ethylurea
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C19H21ClN2O3/c1-2-22(12-15-5-8-17-18(11-15)25-13-24-17)19(23)21-10-9-14-3-6-16(20)7-4-14/h3-8,11H,2,9-10,12-13H2,1H3,(H,21,23)
InChIKeySOIZJBZDTBKARY-UHFFFAOYSA-N
MW360.84 g/mol
LogP3.84
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-chlorophenyl)ethyl]-1-ethylurea

1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-chlorophenyl)ethyl]-1-ethylurea (PubChem CID 86925059) has the molecular formula C19H21ClN2O3 and a molecular weight of 360.84 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-chlorophenyl)ethyl]-1-ethylurea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-chlorophenyl)ethyl]-1-ethylurea
PubChem CID86925059
Molecular FormulaC19H21ClN2O3
Molecular Weight360.84 g/mol
Exact Mass360.12
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-chlorophenyl)ethyl]-1-ethylurea
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C19H21ClN2O3/c1-2-22(12-15-5-8-17-18(11-15)25-13-24-17)19(23)21-10-9-14-3-6-16(20)7-4-14/h3-8,11H,2,9-10,12-13H2,1H3,(H,21,23)
InChIKeySOIZJBZDTBKARY-UHFFFAOYSA-N
XLogP3.84
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]urea
CID 51084790
4-[[[1,3-benzodioxol-5-ylmethyl(ethyl)carbamoyl]amino]methyl]benzoic acid
CID 122019865
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylbenzamide
CID 60655508
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(N-methylanilino)propyl]urea
CID 51290301
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylacetamide
CID 60655471
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-N-ethylcyclobutane-1-carboxamide
CID 55372023
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)sulfonyl-N-ethylpropanamide
CID 55371960
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-fluorophenyl)urea
CID 24612399
4-chloro-N-[3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-3-oxopropyl]benzamide
CID 18160684
2-(1,3-benzodioxol-5-ylamino)-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 109003009
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethylpropanamide
CID 54874683
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-[(4-fluorophenyl)methyl]urea
CID 42723712

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-chlorophenyl)ethyl]-1-ethylurea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-chlorophenyl)ethyl]-1-ethylurea (CID 86925059) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-chlorophenyl)ethyl]-1-ethylurea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-chlorophenyl)ethyl]-1-ethylurea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-chlorophenyl)ethyl]-1-ethylurea is CCN(Cc1ccc2c(c1)OCO2)C(=O)NCCc1ccc(Cl)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-chlorophenyl)ethyl]-1-ethylurea?
The InChIKey is SOIZJBZDTBKARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O3/c1-2-22(12-15-5-8-17-18(11-15)25-13-24-17)19(23)21-10-9-14-3-6-16(20)7-4-14/h3-8,11H,2,9-10,12-13H2,1H3,(H,21,23).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-chlorophenyl)ethyl]-1-ethylurea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-chlorophenyl)ethyl]-1-ethylurea has a molecular weight of 360.84 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-chlorophenyl)ethyl]-1-ethylurea is sourced from PubChem (CID 86925059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).