propyl N-(1,3-benzodioxole-5-carbonyl)-N'-(pyridin-3-ylmethyl)carbamimidate

C18H19N3O4 — CID 7347971

IUPACpropyl N-(1,3-benzodioxole-5-carbonyl)-N'-(pyridin-3-ylmethyl)carbamimidate
SMILESCCCO/C(=N\Cc1cccnc1)NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H19N3O4/c1-2-8-23-18(20-11-13-4-3-7-19-10-13)21-17(22)14-5-6-15-16(9-14)25-12-24-15/h3-7,9-10H,2,8,11-12H2,1H3,(H,20,21,22)
InChIKeyVHLVAOGSCBCSRL-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.52
Rot. Bonds5

About propyl N-(1,3-benzodioxole-5-carbonyl)-N'-(pyridin-3-ylmethyl)carbamimidate

propyl N-(1,3-benzodioxole-5-carbonyl)-N'-(pyridin-3-ylmethyl)carbamimidate (PubChem CID 7347971) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is propyl N-(1,3-benzodioxole-5-carbonyl)-N'-(pyridin-3-ylmethyl)carbamimidate.

Molecular Properties

Compound Namepropyl N-(1,3-benzodioxole-5-carbonyl)-N'-(pyridin-3-ylmethyl)carbamimidate
PubChem CID7347971
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Namepropyl N-(1,3-benzodioxole-5-carbonyl)-N'-(pyridin-3-ylmethyl)carbamimidate
SMILESCCCO/C(=N\Cc1cccnc1)NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H19N3O4/c1-2-8-23-18(20-11-13-4-3-7-19-10-13)21-17(22)14-5-6-15-16(9-14)25-12-24-15/h3-7,9-10H,2,8,11-12H2,1H3,(H,20,21,22)
InChIKeyVHLVAOGSCBCSRL-UHFFFAOYSA-N
XLogP2.52
TPSA82.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.52
H-Bond Donors ≤ 51
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

N-[N-(3,4-dimethoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 50817509
2-methoxyethyl N-(1,3-benzodioxole-5-carbonyl)-N'-(furan-2-ylmethyl)carbamimidate
CID 7337781
ethyl N-(3-methoxybenzoyl)-N'-(pyridin-3-ylmethyl)carbamimidate
CID 7212555
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
methyl N-(4-fluorobenzoyl)-N'-(pyridin-3-ylmethyl)carbamimidate
CID 4125300
N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-4-ethoxybenzamide
CID 50817482
N-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 110360634
propyl N'-benzyl-N-(3-fluorobenzoyl)carbamimidate
CID 4131696
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
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]pyridine-3-carboxamide
CID 6261518

Frequently Asked Questions

What is the IUPAC name of propyl N-(1,3-benzodioxole-5-carbonyl)-N'-(pyridin-3-ylmethyl)carbamimidate?
The IUPAC name of propyl N-(1,3-benzodioxole-5-carbonyl)-N'-(pyridin-3-ylmethyl)carbamimidate (CID 7347971) is propyl N-(1,3-benzodioxole-5-carbonyl)-N'-(pyridin-3-ylmethyl)carbamimidate.
What is the SMILES notation for propyl N-(1,3-benzodioxole-5-carbonyl)-N'-(pyridin-3-ylmethyl)carbamimidate?
The canonical SMILES for propyl N-(1,3-benzodioxole-5-carbonyl)-N'-(pyridin-3-ylmethyl)carbamimidate is CCCO/C(=N\Cc1cccnc1)NC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of propyl N-(1,3-benzodioxole-5-carbonyl)-N'-(pyridin-3-ylmethyl)carbamimidate?
The InChIKey is VHLVAOGSCBCSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-2-8-23-18(20-11-13-4-3-7-19-10-13)21-17(22)14-5-6-15-16(9-14)25-12-24-15/h3-7,9-10H,2,8,11-12H2,1H3,(H,20,21,22).
What are the key properties of propyl N-(1,3-benzodioxole-5-carbonyl)-N'-(pyridin-3-ylmethyl)carbamimidate?
propyl N-(1,3-benzodioxole-5-carbonyl)-N'-(pyridin-3-ylmethyl)carbamimidate has a molecular weight of 341.37 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N-(1,3-benzodioxole-5-carbonyl)-N'-(pyridin-3-ylmethyl)carbamimidate is sourced from PubChem (CID 7347971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).