N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,6-dimethylphenyl)carbamoyl-propylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide

C28H33N3O5 — CID 3285721

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(2,6-dimethylphenyl)carbamoyl-propylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide
SMILESCCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccc(C)o1)C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C28H33N3O5/c1-5-13-30(28(33)29-27-19(2)7-6-8-20(27)3)17-26(32)31(16-23-11-9-21(4)36-23)15-22-10-12-24-25(14-22)35-18-34-24/h6-12,14H,5,13,15-18H2,1-4H3,(H,29,33)
InChIKeyXEJZLAREVJWNGG-UHFFFAOYSA-N
MW491.59 g/mol
LogP5.41
Rot. Bonds9

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,6-dimethylphenyl)carbamoyl-propylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,6-dimethylphenyl)carbamoyl-propylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide (PubChem CID 3285721) has the molecular formula C28H33N3O5 and a molecular weight of 491.59 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,6-dimethylphenyl)carbamoyl-propylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(2,6-dimethylphenyl)carbamoyl-propylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide
PubChem CID3285721
Molecular FormulaC28H33N3O5
Molecular Weight491.59 g/mol
Exact Mass491.24
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(2,6-dimethylphenyl)carbamoyl-propylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide
SMILESCCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccc(C)o1)C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C28H33N3O5/c1-5-13-30(28(33)29-27-19(2)7-6-8-20(27)3)17-26(32)31(16-23-11-9-21(4)36-23)15-22-10-12-24-25(14-22)35-18-34-24/h6-12,14H,5,13,15-18H2,1-4H3,(H,29,33)
InChIKeyXEJZLAREVJWNGG-UHFFFAOYSA-N
XLogP5.41
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)carbamoyl-propylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 3615827
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-dimethoxyphenyl)carbamoyl-propylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 5061295
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-ethoxypropyl-[(3-methylphenyl)carbamoyl]amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 3408964
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chloro-4-methylphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 4119617
N-(1,3-benzodioxol-5-ylmethyl)-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 5129283
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 5121531
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 5060410
N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methylfuran-2-yl)methyl]hexanamide
CID 42773300
2-[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 4092311
2-[(2,6-dimethylphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 5116273
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]urea
CID 1058687
N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-(2-morpholin-4-ylethyl)propanamide
CID 5086128

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,6-dimethylphenyl)carbamoyl-propylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,6-dimethylphenyl)carbamoyl-propylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide (CID 3285721) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,6-dimethylphenyl)carbamoyl-propylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,6-dimethylphenyl)carbamoyl-propylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,6-dimethylphenyl)carbamoyl-propylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide is CCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccc(C)o1)C(=O)Nc1c(C)cccc1C.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,6-dimethylphenyl)carbamoyl-propylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide?
The InChIKey is XEJZLAREVJWNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5/c1-5-13-30(28(33)29-27-19(2)7-6-8-20(27)3)17-26(32)31(16-23-11-9-21(4)36-23)15-22-10-12-24-25(14-22)35-18-34-24/h6-12,14H,5,13,15-18H2,1-4H3,(H,29,33).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,6-dimethylphenyl)carbamoyl-propylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,6-dimethylphenyl)carbamoyl-propylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide has a molecular weight of 491.59 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,6-dimethylphenyl)carbamoyl-propylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide is sourced from PubChem (CID 3285721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).