N-(1,3-benzodioxol-5-ylmethyl)-2-[dimethylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide

C24H31N3O6 — CID 4197515

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[dimethylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
SMILESCc1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)CN(CC2CCCO2)C(=O)N(C)C)o1
InChIInChI=1S/C24H31N3O6/c1-17-6-8-20(33-17)14-26(12-18-7-9-21-22(11-18)32-16-31-21)23(28)15-27(24(29)25(2)3)13-19-5-4-10-30-19/h6-9,11,19H,4-5,10,12-16H2,1-3H3
InChIKeyMGLUCMHURRHMSE-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.01
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-2-[dimethylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[dimethylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide (PubChem CID 4197515) has the molecular formula C24H31N3O6 and a molecular weight of 457.53 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[dimethylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[dimethylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
PubChem CID4197515
Molecular FormulaC24H31N3O6
Molecular Weight457.53 g/mol
Exact Mass457.22
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[dimethylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
SMILESCc1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)CN(CC2CCCO2)C(=O)N(C)C)o1
InChIInChI=1S/C24H31N3O6/c1-17-6-8-20(33-17)14-26(12-18-7-9-21-22(11-18)32-16-31-21)23(28)15-27(24(29)25(2)3)13-19-5-4-10-30-19/h6-9,11,19H,4-5,10,12-16H2,1-3H3
InChIKeyMGLUCMHURRHMSE-UHFFFAOYSA-N
XLogP3.01
TPSA84.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-cyanophenyl)carbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 98413064
N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 5052075
N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3-cyclopentyl-N-prop-2-enylpropanamide
CID 5169418
N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-tert-butyl-N-(oxolan-2-ylmethyl)benzamide
CID 42664642
N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)tetradecanamide
CID 42773426
N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 5103992
N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)cyclopentanecarboxamide
CID 4032304
N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-2-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 3593635
N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-methyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 4117550
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 5047539
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide
CID 3284816
(2R)-N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-2-ethyl-N-[[(2S)-oxolan-2-yl]methyl]hexanamide
CID 93110212

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[dimethylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[dimethylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide (CID 4197515) is N-(1,3-benzodioxol-5-ylmethyl)-2-[dimethylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[dimethylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[dimethylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide is Cc1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)CN(CC2CCCO2)C(=O)N(C)C)o1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[dimethylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide?
The InChIKey is MGLUCMHURRHMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O6/c1-17-6-8-20(33-17)14-26(12-18-7-9-21-22(11-18)32-16-31-21)23(28)15-27(24(29)25(2)3)13-19-5-4-10-30-19/h6-9,11,19H,4-5,10,12-16H2,1-3H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[dimethylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[dimethylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide has a molecular weight of 457.53 g/mol, XLogP of 3.01, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[dimethylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide is sourced from PubChem (CID 4197515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).