ethyl N-(1,3-benzodioxole-5-carbonyl)-N'-[(1S)-1-phenylethyl]carbamimidate

C19H20N2O4 — CID 7361437

IUPACethyl N-(1,3-benzodioxole-5-carbonyl)-N'-[(1S)-1-phenylethyl]carbamimidate
SMILESCCO/C(=N\[C@@H](C)c1ccccc1)NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H20N2O4/c1-3-23-19(20-13(2)14-7-5-4-6-8-14)21-18(22)15-9-10-16-17(11-15)25-12-24-16/h4-11,13H,3,12H2,1-2H3,(H,20,21,22)/t13-/m0/s1
InChIKeyASYCTQNEFLNVCH-ZDUSSCGKSA-N
MW340.38 g/mol
LogP3.30
Rot. Bonds4

About ethyl N-(1,3-benzodioxole-5-carbonyl)-N'-[(1S)-1-phenylethyl]carbamimidate

ethyl N-(1,3-benzodioxole-5-carbonyl)-N'-[(1S)-1-phenylethyl]carbamimidate (PubChem CID 7361437) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is ethyl N-(1,3-benzodioxole-5-carbonyl)-N'-[(1S)-1-phenylethyl]carbamimidate.

Molecular Properties

Compound Nameethyl N-(1,3-benzodioxole-5-carbonyl)-N'-[(1S)-1-phenylethyl]carbamimidate
PubChem CID7361437
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Nameethyl N-(1,3-benzodioxole-5-carbonyl)-N'-[(1S)-1-phenylethyl]carbamimidate
SMILESCCO/C(=N\[C@@H](C)c1ccccc1)NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H20N2O4/c1-3-23-19(20-13(2)14-7-5-4-6-8-14)21-18(22)15-9-10-16-17(11-15)25-12-24-16/h4-11,13H,3,12H2,1-2H3,(H,20,21,22)/t13-/m0/s1
InChIKeyASYCTQNEFLNVCH-ZDUSSCGKSA-N
XLogP3.30
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-(1,3-benzodioxole-5-carbonyl)-N'-(2-methylpropyl)carbamimidate
CID 7373607
2-methylpropyl N-(1,3-benzodioxole-5-carbonyl)-N'-hexylcarbamimidate
CID 42665445
N-[(E)-[(2S)-2-phenylpropylidene]amino]-1,3-benzodioxole-5-carboxamide
CID 7494635
2-methoxyethyl N-(1,3-benzodioxole-5-carbonyl)-N'-(furan-2-ylmethyl)carbamimidate
CID 7337781
methyl (3R)-3-(1,3-benzodioxole-5-carbonylamino)-3-phenylpropanoate
CID 41099386
N-(4-aminopentan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 113376829
2-methoxyethyl N-(1,3-benzodioxole-5-carbonyl)-N'-prop-2-enylcarbamimidate
CID 7349732
1-(1,3-benzodioxol-5-yl)-2-(1-phenylethoxy)ethanone
CID 62030981
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2R)-2-phenylbutanoate
CID 8753923
propyl N-(1,3-benzodioxole-5-carbonyl)-N'-(pyridin-3-ylmethyl)carbamimidate
CID 7347971
ethyl 2-(1,3-benzodioxole-5-carbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 673523
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]benzamide
CID 5416358

Frequently Asked Questions

What is the IUPAC name of ethyl N-(1,3-benzodioxole-5-carbonyl)-N'-[(1S)-1-phenylethyl]carbamimidate?
The IUPAC name of ethyl N-(1,3-benzodioxole-5-carbonyl)-N'-[(1S)-1-phenylethyl]carbamimidate (CID 7361437) is ethyl N-(1,3-benzodioxole-5-carbonyl)-N'-[(1S)-1-phenylethyl]carbamimidate.
What is the SMILES notation for ethyl N-(1,3-benzodioxole-5-carbonyl)-N'-[(1S)-1-phenylethyl]carbamimidate?
The canonical SMILES for ethyl N-(1,3-benzodioxole-5-carbonyl)-N'-[(1S)-1-phenylethyl]carbamimidate is CCO/C(=N\[C@@H](C)c1ccccc1)NC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of ethyl N-(1,3-benzodioxole-5-carbonyl)-N'-[(1S)-1-phenylethyl]carbamimidate?
The InChIKey is ASYCTQNEFLNVCH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-3-23-19(20-13(2)14-7-5-4-6-8-14)21-18(22)15-9-10-16-17(11-15)25-12-24-16/h4-11,13H,3,12H2,1-2H3,(H,20,21,22)/t13-/m0/s1.
What are the key properties of ethyl N-(1,3-benzodioxole-5-carbonyl)-N'-[(1S)-1-phenylethyl]carbamimidate?
ethyl N-(1,3-benzodioxole-5-carbonyl)-N'-[(1S)-1-phenylethyl]carbamimidate has a molecular weight of 340.38 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(1,3-benzodioxole-5-carbonyl)-N'-[(1S)-1-phenylethyl]carbamimidate is sourced from PubChem (CID 7361437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).