1-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyethyl)-3-[(1R,2R)-2-methylcyclopropyl]urea

C16H22N2O4 — CID 96516517

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyethyl)-3-[(1R,2R)-2-methylcyclopropyl]urea
SMILESCOCCN(Cc1ccc2c(c1)OCO2)C(=O)N[C@@H]1C[C@H]1C
InChIInChI=1S/C16H22N2O4/c1-11-7-13(11)17-16(19)18(5-6-20-2)9-12-3-4-14-15(8-12)22-10-21-14/h3-4,8,11,13H,5-7,9-10H2,1-2H3,(H,17,19)/t11-,13-/m1/s1
InChIKeyRQMZAQMRESYCSW-DGCLKSJQSA-N
MW306.36 g/mol
LogP1.98
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyethyl)-3-[(1R,2R)-2-methylcyclopropyl]urea

1-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyethyl)-3-[(1R,2R)-2-methylcyclopropyl]urea (PubChem CID 96516517) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyethyl)-3-[(1R,2R)-2-methylcyclopropyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyethyl)-3-[(1R,2R)-2-methylcyclopropyl]urea
PubChem CID96516517
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyethyl)-3-[(1R,2R)-2-methylcyclopropyl]urea
SMILESCOCCN(Cc1ccc2c(c1)OCO2)C(=O)N[C@@H]1C[C@H]1C
InChIInChI=1S/C16H22N2O4/c1-11-7-13(11)17-16(19)18(5-6-20-2)9-12-3-4-14-15(8-12)22-10-21-14/h3-4,8,11,13H,5-7,9-10H2,1-2H3,(H,17,19)/t11-,13-/m1/s1
InChIKeyRQMZAQMRESYCSW-DGCLKSJQSA-N
XLogP1.98
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyethyl)-3-[(1R,2R)-2-methylcyclopropyl]urea with MolForge

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Related Compounds

trans-(1R,2R)-2-[1,3-benzodioxol-5-ylmethyl(2-methoxyethyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 125131926
4-[[1,3-benzodioxol-5-ylmethyl(2-methoxyethyl)carbamoyl]amino]butanoic acid
CID 122023297
N-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropylmethylamino)-N-(2-methoxyethyl)acetamide
CID 119782947
trans-(1R,2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(furan-2-yl)-N-(2-methoxyethyl)cyclopropane-1-carboxamide
CID 96510318
3-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)cyclohexane-1-carboxamide;hydrochloride
CID 119782938
3-(1,3-benzodioxol-5-yl)-1,1-bis(2-methoxyethyl)urea
CID 51324616
5-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)-2-methylbenzamide;hydrochloride
CID 120632437
3-(2-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)propanamide;hydrochloride
CID 120610684
3-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(furan-2-ylmethyl)-1-(2-methoxyethyl)urea
CID 87000370
N-(1,3-benzodioxol-5-ylmethyl)-6-(hydroxymethyl)-N-(2-methoxyethyl)pyridine-3-carboxamide
CID 136571111
3-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)-3-phenylpropanamide;hydrochloride
CID 119951448
N-(1,3-benzodioxol-5-ylmethyl)-2-[ethylcarbamoyl(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3494368

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyethyl)-3-[(1R,2R)-2-methylcyclopropyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyethyl)-3-[(1R,2R)-2-methylcyclopropyl]urea (CID 96516517) is 1-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyethyl)-3-[(1R,2R)-2-methylcyclopropyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyethyl)-3-[(1R,2R)-2-methylcyclopropyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyethyl)-3-[(1R,2R)-2-methylcyclopropyl]urea is COCCN(Cc1ccc2c(c1)OCO2)C(=O)N[C@@H]1C[C@H]1C.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyethyl)-3-[(1R,2R)-2-methylcyclopropyl]urea?
The InChIKey is RQMZAQMRESYCSW-DGCLKSJQSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-11-7-13(11)17-16(19)18(5-6-20-2)9-12-3-4-14-15(8-12)22-10-21-14/h3-4,8,11,13H,5-7,9-10H2,1-2H3,(H,17,19)/t11-,13-/m1/s1.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyethyl)-3-[(1R,2R)-2-methylcyclopropyl]urea?
1-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyethyl)-3-[(1R,2R)-2-methylcyclopropyl]urea has a molecular weight of 306.36 g/mol, XLogP of 1.98, 6 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-(2-methoxyethyl)-3-[(1R,2R)-2-methylcyclopropyl]urea is sourced from PubChem (CID 96516517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).