N-(1,3-benzodioxol-5-ylmethyl)-N'-[(5-methylfuran-2-yl)methyl]butanediamide

C18H20N2O5 — CID 3397094

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N'-[(5-methylfuran-2-yl)methyl]butanediamide
SMILESCc1ccc(CNC(=O)CCC(=O)NCc2ccc3c(c2)OCO3)o1
InChIInChI=1S/C18H20N2O5/c1-12-2-4-14(25-12)10-20-18(22)7-6-17(21)19-9-13-3-5-15-16(8-13)24-11-23-15/h2-5,8H,6-7,9-11H2,1H3,(H,19,21)(H,20,22)
InChIKeyGVCJROXCZPASAO-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.03
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-N'-[(5-methylfuran-2-yl)methyl]butanediamide

N-(1,3-benzodioxol-5-ylmethyl)-N'-[(5-methylfuran-2-yl)methyl]butanediamide (PubChem CID 3397094) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-[(5-methylfuran-2-yl)methyl]butanediamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N'-[(5-methylfuran-2-yl)methyl]butanediamide
PubChem CID3397094
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N'-[(5-methylfuran-2-yl)methyl]butanediamide
SMILESCc1ccc(CNC(=O)CCC(=O)NCc2ccc3c(c2)OCO3)o1
InChIInChI=1S/C18H20N2O5/c1-12-2-4-14(25-12)10-20-18(22)7-6-17(21)19-9-13-3-5-15-16(8-13)24-11-23-15/h2-5,8H,6-7,9-11H2,1H3,(H,19,21)(H,20,22)
InChIKeyGVCJROXCZPASAO-UHFFFAOYSA-N
XLogP2.03
TPSA89.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-2,5-dimethylfuran-3-carboxamide
CID 3357704
N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxybutanamide
CID 2810954
3-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide;hydrochloride
CID 51051992
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylphenyl)methylsulfonyl]propanamide
CID 3242314
N-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide
CID 2529350
N-(1,3-benzodioxol-5-ylmethyl)-3-(dipropylamino)propanamide
CID 109022613
N-(1,3-benzodioxol-5-ylmethyl)-3-(propylamino)propanamide
CID 109011504
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 110410345
N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethylbutanamide
CID 670795
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-methyl-1H-pyrrol-3-yl)acetamide
CID 112522048
6-amino-N-(1,3-benzodioxol-5-ylmethyl)hexanamide
CID 42764530
N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-ylmethylamino)propanamide
CID 109018590

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(5-methylfuran-2-yl)methyl]butanediamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(5-methylfuran-2-yl)methyl]butanediamide (CID 3397094) is N-(1,3-benzodioxol-5-ylmethyl)-N'-[(5-methylfuran-2-yl)methyl]butanediamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N'-[(5-methylfuran-2-yl)methyl]butanediamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-[(5-methylfuran-2-yl)methyl]butanediamide is Cc1ccc(CNC(=O)CCC(=O)NCc2ccc3c(c2)OCO3)o1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(5-methylfuran-2-yl)methyl]butanediamide?
The InChIKey is GVCJROXCZPASAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-12-2-4-14(25-12)10-20-18(22)7-6-17(21)19-9-13-3-5-15-16(8-13)24-11-23-15/h2-5,8H,6-7,9-11H2,1H3,(H,19,21)(H,20,22).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(5-methylfuran-2-yl)methyl]butanediamide?
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(5-methylfuran-2-yl)methyl]butanediamide has a molecular weight of 344.37 g/mol, XLogP of 2.03, 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)-N'-[(5-methylfuran-2-yl)methyl]butanediamide is sourced from PubChem (CID 3397094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).