2-methoxyethyl N-(1,3-benzodioxole-5-carbonyl)-N'-prop-2-enylcarbamimidate

C15H18N2O5 — CID 7349732

IUPAC2-methoxyethyl N-(1,3-benzodioxole-5-carbonyl)-N'-prop-2-enylcarbamimidate
SMILESC=CC/N=C(/NC(=O)c1ccc2c(c1)OCO2)OCCOC
InChIInChI=1S/C15H18N2O5/c1-3-6-16-15(20-8-7-19-2)17-14(18)11-4-5-12-13(9-11)22-10-21-12/h3-5,9H,1,6-8,10H2,2H3,(H,16,17,18)
InChIKeyCKESRFGIAUPHAJ-UHFFFAOYSA-N
MW306.32 g/mol
LogP1.35
Rot. Bonds6

About 2-methoxyethyl N-(1,3-benzodioxole-5-carbonyl)-N'-prop-2-enylcarbamimidate

2-methoxyethyl N-(1,3-benzodioxole-5-carbonyl)-N'-prop-2-enylcarbamimidate (PubChem CID 7349732) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is 2-methoxyethyl N-(1,3-benzodioxole-5-carbonyl)-N'-prop-2-enylcarbamimidate.

Molecular Properties

Compound Name2-methoxyethyl N-(1,3-benzodioxole-5-carbonyl)-N'-prop-2-enylcarbamimidate
PubChem CID7349732
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Name2-methoxyethyl N-(1,3-benzodioxole-5-carbonyl)-N'-prop-2-enylcarbamimidate
SMILESC=CC/N=C(/NC(=O)c1ccc2c(c1)OCO2)OCCOC
InChIInChI=1S/C15H18N2O5/c1-3-6-16-15(20-8-7-19-2)17-14(18)11-4-5-12-13(9-11)22-10-21-12/h3-5,9H,1,6-8,10H2,2H3,(H,16,17,18)
InChIKeyCKESRFGIAUPHAJ-UHFFFAOYSA-N
XLogP1.35
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-methoxyethyl N-(1,3-benzodioxole-5-carbonyl)-N'-(furan-2-ylmethyl)carbamimidate
CID 7337781
ethyl N-(1,3-benzodioxole-5-carbonyl)-N'-(2-methylpropyl)carbamimidate
CID 7373607
propyl N-(1,3-benzodioxole-5-carbonyl)-N'-(pyridin-3-ylmethyl)carbamimidate
CID 7347971
ethyl N-(1,3-benzodioxole-5-carbonyl)-N'-[(1S)-1-phenylethyl]carbamimidate
CID 7361437
2-methylpropyl N-(1,3-benzodioxole-5-carbonyl)-N'-hexylcarbamimidate
CID 42665445
methyl N-(1,3-benzodioxole-5-carbonyl)-N'-(2-morpholin-4-ium-4-ylethyl)carbamimidate
CID 7350093
N-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide
CID 108542972
N-[2-(3-methoxypropanoylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 108542767
N-(4-amino-1-methoxybutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 106152620
N-(1-chloro-3-methoxypropan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 114154989
N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6255410
N-(2-bromo-3-methoxypropyl)-1,3-benzodioxole-5-carboxamide
CID 114309908

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl N-(1,3-benzodioxole-5-carbonyl)-N'-prop-2-enylcarbamimidate?
The IUPAC name of 2-methoxyethyl N-(1,3-benzodioxole-5-carbonyl)-N'-prop-2-enylcarbamimidate (CID 7349732) is 2-methoxyethyl N-(1,3-benzodioxole-5-carbonyl)-N'-prop-2-enylcarbamimidate.
What is the SMILES notation for 2-methoxyethyl N-(1,3-benzodioxole-5-carbonyl)-N'-prop-2-enylcarbamimidate?
The canonical SMILES for 2-methoxyethyl N-(1,3-benzodioxole-5-carbonyl)-N'-prop-2-enylcarbamimidate is C=CC/N=C(/NC(=O)c1ccc2c(c1)OCO2)OCCOC.
What is the InChIKey of 2-methoxyethyl N-(1,3-benzodioxole-5-carbonyl)-N'-prop-2-enylcarbamimidate?
The InChIKey is CKESRFGIAUPHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5/c1-3-6-16-15(20-8-7-19-2)17-14(18)11-4-5-12-13(9-11)22-10-21-12/h3-5,9H,1,6-8,10H2,2H3,(H,16,17,18).
What are the key properties of 2-methoxyethyl N-(1,3-benzodioxole-5-carbonyl)-N'-prop-2-enylcarbamimidate?
2-methoxyethyl N-(1,3-benzodioxole-5-carbonyl)-N'-prop-2-enylcarbamimidate has a molecular weight of 306.32 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl N-(1,3-benzodioxole-5-carbonyl)-N'-prop-2-enylcarbamimidate is sourced from PubChem (CID 7349732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).