methyl N-(1,3-benzodioxole-5-carbonyl)-N'-(2-morpholin-4-ium-4-ylethyl)carbamimidate

C16H22N3O5+ — CID 7350093

IUPACmethyl N-(1,3-benzodioxole-5-carbonyl)-N'-(2-morpholin-4-ium-4-ylethyl)carbamimidate
SMILESCO/C(=N\CC[NH+]1CCOCC1)NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H21N3O5/c1-21-16(17-4-5-19-6-8-22-9-7-19)18-15(20)12-2-3-13-14(10-12)24-11-23-13/h2-3,10H,4-9,11H2,1H3,(H,17,18,20)/p+1
InChIKeyXZICHBVQAFIBKY-UHFFFAOYSA-O
MW336.37 g/mol
LogP-0.94
Rot. Bonds4

About methyl N-(1,3-benzodioxole-5-carbonyl)-N'-(2-morpholin-4-ium-4-ylethyl)carbamimidate

methyl N-(1,3-benzodioxole-5-carbonyl)-N'-(2-morpholin-4-ium-4-ylethyl)carbamimidate (PubChem CID 7350093) has the molecular formula C16H22N3O5+ and a molecular weight of 336.37 g/mol. Its IUPAC name is methyl N-(1,3-benzodioxole-5-carbonyl)-N'-(2-morpholin-4-ium-4-ylethyl)carbamimidate.

Molecular Properties

Compound Namemethyl N-(1,3-benzodioxole-5-carbonyl)-N'-(2-morpholin-4-ium-4-ylethyl)carbamimidate
PubChem CID7350093
Molecular FormulaC16H22N3O5+
Molecular Weight336.37 g/mol
Exact Mass336.16
IUPAC Namemethyl N-(1,3-benzodioxole-5-carbonyl)-N'-(2-morpholin-4-ium-4-ylethyl)carbamimidate
SMILESCO/C(=N\CC[NH+]1CCOCC1)NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H21N3O5/c1-21-16(17-4-5-19-6-8-22-9-7-19)18-15(20)12-2-3-13-14(10-12)24-11-23-13/h2-3,10H,4-9,11H2,1H3,(H,17,18,20)/p+1
InChIKeyXZICHBVQAFIBKY-UHFFFAOYSA-O
XLogP-0.94
TPSA82.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 5-0.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-methylpropyl N-(1,3-benzodioxole-5-carbonyl)-N'-hexylcarbamimidate
CID 42665445
2-methoxyethyl N-(1,3-benzodioxole-5-carbonyl)-N'-prop-2-enylcarbamimidate
CID 7349732
ethyl N-(1,3-benzodioxole-5-carbonyl)-N'-(2-methylpropyl)carbamimidate
CID 7373607
ethyl N'-(3-morpholin-4-ium-4-ylpropyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate
CID 7416386
2-methoxyethyl N-(1,3-benzodioxole-5-carbonyl)-N'-(furan-2-ylmethyl)carbamimidate
CID 7337781
ethyl N-(1,3-benzodioxole-5-carbonyl)-N'-[(1S)-1-phenylethyl]carbamimidate
CID 7361437
methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate;hydrochloride
CID 139769422
N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431
ethyl N'-(2-pyrrolidin-1-ium-1-ylethyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate
CID 7231300
N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6255410
N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 112503037
propyl N-(1,3-benzodioxole-5-carbonyl)-N'-(pyridin-3-ylmethyl)carbamimidate
CID 7347971

Frequently Asked Questions

What is the IUPAC name of methyl N-(1,3-benzodioxole-5-carbonyl)-N'-(2-morpholin-4-ium-4-ylethyl)carbamimidate?
The IUPAC name of methyl N-(1,3-benzodioxole-5-carbonyl)-N'-(2-morpholin-4-ium-4-ylethyl)carbamimidate (CID 7350093) is methyl N-(1,3-benzodioxole-5-carbonyl)-N'-(2-morpholin-4-ium-4-ylethyl)carbamimidate.
What is the SMILES notation for methyl N-(1,3-benzodioxole-5-carbonyl)-N'-(2-morpholin-4-ium-4-ylethyl)carbamimidate?
The canonical SMILES for methyl N-(1,3-benzodioxole-5-carbonyl)-N'-(2-morpholin-4-ium-4-ylethyl)carbamimidate is CO/C(=N\CC[NH+]1CCOCC1)NC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of methyl N-(1,3-benzodioxole-5-carbonyl)-N'-(2-morpholin-4-ium-4-ylethyl)carbamimidate?
The InChIKey is XZICHBVQAFIBKY-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H21N3O5/c1-21-16(17-4-5-19-6-8-22-9-7-19)18-15(20)12-2-3-13-14(10-12)24-11-23-13/h2-3,10H,4-9,11H2,1H3,(H,17,18,20)/p+1.
What are the key properties of methyl N-(1,3-benzodioxole-5-carbonyl)-N'-(2-morpholin-4-ium-4-ylethyl)carbamimidate?
methyl N-(1,3-benzodioxole-5-carbonyl)-N'-(2-morpholin-4-ium-4-ylethyl)carbamimidate has a molecular weight of 336.37 g/mol, XLogP of -0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(1,3-benzodioxole-5-carbonyl)-N'-(2-morpholin-4-ium-4-ylethyl)carbamimidate is sourced from PubChem (CID 7350093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).