N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-pyridin-2-ylbutanediamide

C27H28N4O5 — CID 3205241

IUPACN'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-pyridin-2-ylbutanediamide
SMILESCc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)C(=O)CCC(=O)Nc2ccccn2)c(C)c1
InChIInChI=1S/C27H28N4O5/c1-18-6-8-21(19(2)13-18)31(27(34)11-10-25(32)30-24-5-3-4-12-28-24)16-26(33)29-15-20-7-9-22-23(14-20)36-17-35-22/h3-9,12-14H,10-11,15-17H2,1-2H3,(H,29,33)(H,28,30,32)
InChIKeyAIRHCYIYJQJBPR-UHFFFAOYSA-N
MW488.54 g/mol
LogP3.50
Rot. Bonds9

About N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-pyridin-2-ylbutanediamide

N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-pyridin-2-ylbutanediamide (PubChem CID 3205241) has the molecular formula C27H28N4O5 and a molecular weight of 488.54 g/mol. Its IUPAC name is N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-pyridin-2-ylbutanediamide.

Molecular Properties

Compound NameN'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-pyridin-2-ylbutanediamide
PubChem CID3205241
Molecular FormulaC27H28N4O5
Molecular Weight488.54 g/mol
Exact Mass488.21
IUPAC NameN'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-pyridin-2-ylbutanediamide
SMILESCc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)C(=O)CCC(=O)Nc2ccccn2)c(C)c1
InChIInChI=1S/C27H28N4O5/c1-18-6-8-21(19(2)13-18)31(27(34)11-10-25(32)30-24-5-3-4-12-28-24)16-26(33)29-15-20-7-9-22-23(14-20)36-17-35-22/h3-9,12-14H,10-11,15-17H2,1-2H3,(H,29,33)(H,28,30,32)
InChIKeyAIRHCYIYJQJBPR-UHFFFAOYSA-N
XLogP3.50
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-pyridin-2-ylbutanediamide with MolForge

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Related Compounds

N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(2-fluorophenyl)-N-pyridin-2-ylbutanediamide
CID 3205250
N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(2,3-dimethylphenyl)-N-(1,3-thiazol-2-yl)butanediamide
CID 3205738
N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-(3-methylphenyl)-N-pyridin-2-ylbutanediamide
CID 3204830
N'-(2-methoxyphenyl)-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-pyridin-2-ylbutanediamide
CID 648577
N-(1,3-benzodioxol-5-ylmethyl)-2-[methyl-[(2-methylphenyl)methyl]amino]acetamide
CID 8964172
2-(N-acetyl-4-methylanilino)-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 113167686
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2,4-dimethylphenyl)propanediamide
CID 108947199
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-methyl-2-pyridinyl)oxamide
CID 44999955
2-(N-acetyl-3,5-dimethylanilino)-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 113168466
N'-(3,5-dimethylphenyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide
CID 3204774
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetamide
CID 9314614
N-(1,3-benzodioxol-5-ylmethyl)-2-quinolin-8-ylacetamide
CID 51306954

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-pyridin-2-ylbutanediamide?
The IUPAC name of N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-pyridin-2-ylbutanediamide (CID 3205241) is N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-pyridin-2-ylbutanediamide.
What is the SMILES notation for N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-pyridin-2-ylbutanediamide?
The canonical SMILES for N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-pyridin-2-ylbutanediamide is Cc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)C(=O)CCC(=O)Nc2ccccn2)c(C)c1.
What is the InChIKey of N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-pyridin-2-ylbutanediamide?
The InChIKey is AIRHCYIYJQJBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5/c1-18-6-8-21(19(2)13-18)31(27(34)11-10-25(32)30-24-5-3-4-12-28-24)16-26(33)29-15-20-7-9-22-23(14-20)36-17-35-22/h3-9,12-14H,10-11,15-17H2,1-2H3,(H,29,33)(H,28,30,32).
What are the key properties of N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-pyridin-2-ylbutanediamide?
N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-pyridin-2-ylbutanediamide has a molecular weight of 488.54 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-pyridin-2-ylbutanediamide is sourced from PubChem (CID 3205241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).