2-methylpropyl N-(1,3-benzodioxole-5-carbonyl)-N'-hexylcarbamimidate

C19H28N2O4 — CID 42665445

IUPAC2-methylpropyl N-(1,3-benzodioxole-5-carbonyl)-N'-hexylcarbamimidate
SMILESCCCCCC/N=C(/NC(=O)c1ccc2c(c1)OCO2)OCC(C)C
InChIInChI=1S/C19H28N2O4/c1-4-5-6-7-10-20-19(23-12-14(2)3)21-18(22)15-8-9-16-17(11-15)25-13-24-16/h8-9,11,14H,4-7,10,12-13H2,1-3H3,(H,20,21,22)
InChIKeyUKRBBRZUFBCXHS-UHFFFAOYSA-N
MW348.44 g/mol
LogP3.75
Rot. Bonds8

About 2-methylpropyl N-(1,3-benzodioxole-5-carbonyl)-N'-hexylcarbamimidate

2-methylpropyl N-(1,3-benzodioxole-5-carbonyl)-N'-hexylcarbamimidate (PubChem CID 42665445) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is 2-methylpropyl N-(1,3-benzodioxole-5-carbonyl)-N'-hexylcarbamimidate.

Molecular Properties

Compound Name2-methylpropyl N-(1,3-benzodioxole-5-carbonyl)-N'-hexylcarbamimidate
PubChem CID42665445
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name2-methylpropyl N-(1,3-benzodioxole-5-carbonyl)-N'-hexylcarbamimidate
SMILESCCCCCC/N=C(/NC(=O)c1ccc2c(c1)OCO2)OCC(C)C
InChIInChI=1S/C19H28N2O4/c1-4-5-6-7-10-20-19(23-12-14(2)3)21-18(22)15-8-9-16-17(11-15)25-13-24-16/h8-9,11,14H,4-7,10,12-13H2,1-3H3,(H,20,21,22)
InChIKeyUKRBBRZUFBCXHS-UHFFFAOYSA-N
XLogP3.75
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

ethyl N-(1,3-benzodioxole-5-carbonyl)-N'-(2-methylpropyl)carbamimidate
CID 7373607
ethyl N-(1,3-benzodioxole-5-carbonyl)-N'-[(1S)-1-phenylethyl]carbamimidate
CID 7361437
methyl N-(1,3-benzodioxole-5-carbonyl)-N'-(2-morpholin-4-ium-4-ylethyl)carbamimidate
CID 7350093
2-methoxyethyl N-(1,3-benzodioxole-5-carbonyl)-N'-prop-2-enylcarbamimidate
CID 7349732
propyl N-(1,3-benzodioxole-5-carbonyl)-N'-(pyridin-3-ylmethyl)carbamimidate
CID 7347971
N'-butyl-N-hydroxy-1,3-benzodioxole-5-carboximidamide
CID 118060240
2-methoxyethyl N-(1,3-benzodioxole-5-carbonyl)-N'-(furan-2-ylmethyl)carbamimidate
CID 7337781
N-(1-aminohexan-2-yl)-1,3-benzodioxole-5-carboxamide;hydrochloride
CID 119667368
N-(4-aminopentan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 113376829
N-(2-ethylhexyl)-1,3-benzodioxole-5-carboxamide
CID 2915932
N-(3-oxopentan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 64991581
(2S)-1-(1,3-benzodioxol-5-yl)-2-(ethylamino)-3-methylbutan-1-one
CID 95459831

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-(1,3-benzodioxole-5-carbonyl)-N'-hexylcarbamimidate?
The IUPAC name of 2-methylpropyl N-(1,3-benzodioxole-5-carbonyl)-N'-hexylcarbamimidate (CID 42665445) is 2-methylpropyl N-(1,3-benzodioxole-5-carbonyl)-N'-hexylcarbamimidate.
What is the SMILES notation for 2-methylpropyl N-(1,3-benzodioxole-5-carbonyl)-N'-hexylcarbamimidate?
The canonical SMILES for 2-methylpropyl N-(1,3-benzodioxole-5-carbonyl)-N'-hexylcarbamimidate is CCCCCC/N=C(/NC(=O)c1ccc2c(c1)OCO2)OCC(C)C.
What is the InChIKey of 2-methylpropyl N-(1,3-benzodioxole-5-carbonyl)-N'-hexylcarbamimidate?
The InChIKey is UKRBBRZUFBCXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-4-5-6-7-10-20-19(23-12-14(2)3)21-18(22)15-8-9-16-17(11-15)25-13-24-16/h8-9,11,14H,4-7,10,12-13H2,1-3H3,(H,20,21,22).
What are the key properties of 2-methylpropyl N-(1,3-benzodioxole-5-carbonyl)-N'-hexylcarbamimidate?
2-methylpropyl N-(1,3-benzodioxole-5-carbonyl)-N'-hexylcarbamimidate has a molecular weight of 348.44 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-(1,3-benzodioxole-5-carbonyl)-N'-hexylcarbamimidate is sourced from PubChem (CID 42665445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).