N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-ylmethylamino)propanamide

C16H18N2O4 — CID 109018590

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-ylmethylamino)propanamide
SMILESO=C(CCNCc1ccco1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H18N2O4/c19-16(5-6-17-10-13-2-1-7-20-13)18-9-12-3-4-14-15(8-12)22-11-21-14/h1-4,7-8,17H,5-6,9-11H2,(H,18,19)
InChIKeyDTRCRLVTKUQMMD-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.80
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-ylmethylamino)propanamide

N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-ylmethylamino)propanamide (PubChem CID 109018590) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-ylmethylamino)propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-ylmethylamino)propanamide
PubChem CID109018590
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-ylmethylamino)propanamide
SMILESO=C(CCNCc1ccco1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H18N2O4/c19-16(5-6-17-10-13-2-1-7-20-13)18-9-12-3-4-14-15(8-12)22-11-21-14/h1-4,7-8,17H,5-6,9-11H2,(H,18,19)
InChIKeyDTRCRLVTKUQMMD-UHFFFAOYSA-N
XLogP1.80
TPSA72.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methylamino]propanamide
CID 109021165
N-(1,3-benzodioxol-5-ylmethyl)-3-(propylamino)propanamide
CID 109011504
N-(1,3-benzodioxol-5-ylmethyl)-3-(pyridin-4-ylmethylamino)propanamide
CID 109022575
3-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide;hydrochloride
CID 51051992
3-(1,3-benzodioxol-5-ylmethylamino)-N-(3-phenylpropyl)propanamide
CID 109022749
3-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-1-(furan-2-ylmethyl)urea
CID 38213350
1-(1,3-benzodioxol-5-yl)-N-methylmethanamine;1-(furan-2-yl)-N-methylmethanamine
CID 159683167
N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxybutanamide
CID 2810954
N-(1,3-benzodioxol-5-ylmethylcarbamoyl)furan-2-carboxamide
CID 110866090
N-[(2-chlorophenyl)methyl]-3-(furan-2-ylmethylamino)propanamide
CID 109018586
N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-methoxyphenyl)ethylamino]propanamide
CID 109022582
N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(1H-indol-3-yl)ethylamino]propanamide
CID 109022588

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-ylmethylamino)propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-ylmethylamino)propanamide (CID 109018590) is N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-ylmethylamino)propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-ylmethylamino)propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-ylmethylamino)propanamide is O=C(CCNCc1ccco1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-ylmethylamino)propanamide?
The InChIKey is DTRCRLVTKUQMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c19-16(5-6-17-10-13-2-1-7-20-13)18-9-12-3-4-14-15(8-12)22-11-21-14/h1-4,7-8,17H,5-6,9-11H2,(H,18,19).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-ylmethylamino)propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-ylmethylamino)propanamide has a molecular weight of 302.33 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-ylmethylamino)propanamide is sourced from PubChem (CID 109018590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).