1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(N-methylanilino)propyl]urea

C21H27N3O3 — CID 51290301

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(N-methylanilino)propyl]urea
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)NCCCN(C)c1ccccc1
InChIInChI=1S/C21H27N3O3/c1-3-24(15-17-10-11-19-20(14-17)27-16-26-19)21(25)22-12-7-13-23(2)18-8-5-4-6-9-18/h4-6,8-11,14H,3,7,12-13,15-16H2,1-2H3,(H,22,25)
InChIKeyZEYRKMRRGARONU-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.47
Rot. Bonds8

About 1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(N-methylanilino)propyl]urea

1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(N-methylanilino)propyl]urea (PubChem CID 51290301) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(N-methylanilino)propyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(N-methylanilino)propyl]urea
PubChem CID51290301
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(N-methylanilino)propyl]urea
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)NCCCN(C)c1ccccc1
InChIInChI=1S/C21H27N3O3/c1-3-24(15-17-10-11-19-20(14-17)27-16-26-19)21(25)22-12-7-13-23(2)18-8-5-4-6-9-18/h4-6,8-11,14H,3,7,12-13,15-16H2,1-2H3,(H,22,25)
InChIKeyZEYRKMRRGARONU-UHFFFAOYSA-N
XLogP3.47
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[3-(N-ethylanilino)propyl]-1-methylurea
CID 55575914
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylbenzamide
CID 60655508
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-chlorophenyl)ethyl]-1-ethylurea
CID 86925059
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(N-methylanilino)propyl]guanidine;hydroiodide
CID 111844990
4-[[[1,3-benzodioxol-5-ylmethyl(ethyl)carbamoyl]amino]methyl]benzoic acid
CID 122019865
4-[[1,3-benzodioxol-5-ylmethyl(2-methoxyethyl)carbamoyl]amino]butanoic acid
CID 122023297
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-fluorophenyl)urea
CID 24612399
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylacetamide
CID 60655471
3-(5-amino-6-hydroxyhexyl)-1-(1,3-benzodioxol-5-ylmethyl)-1-benzylurea
CID 90813209
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-[3-(dimethylamino)propyl]acetamide
CID 113163211
benzyl N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamate
CID 70700680
N-[2-(N-methylanilino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 25395257

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(N-methylanilino)propyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(N-methylanilino)propyl]urea (CID 51290301) is 1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(N-methylanilino)propyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(N-methylanilino)propyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(N-methylanilino)propyl]urea is CCN(Cc1ccc2c(c1)OCO2)C(=O)NCCCN(C)c1ccccc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(N-methylanilino)propyl]urea?
The InChIKey is ZEYRKMRRGARONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-3-24(15-17-10-11-19-20(14-17)27-16-26-19)21(25)22-12-7-13-23(2)18-8-5-4-6-9-18/h4-6,8-11,14H,3,7,12-13,15-16H2,1-2H3,(H,22,25).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(N-methylanilino)propyl]urea?
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(N-methylanilino)propyl]urea has a molecular weight of 369.47 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(N-methylanilino)propyl]urea is sourced from PubChem (CID 51290301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).