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

C26H26N4O5 — CID 645066

IUPACN'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(3-methylphenyl)-N-pyridin-2-ylbutanediamide
SMILESCc1cccc(N(CC(=O)NCc2ccc3c(c2)OCO3)C(=O)CCC(=O)Nc2ccccn2)c1
InChIInChI=1S/C26H26N4O5/c1-18-5-4-6-20(13-18)30(26(33)11-10-24(31)29-23-7-2-3-12-27-23)16-25(32)28-15-19-8-9-21-22(14-19)35-17-34-21/h2-9,12-14H,10-11,15-17H2,1H3,(H,28,32)(H,27,29,31)
InChIKeyJYMXYTYQZPBFRE-UHFFFAOYSA-N
MW474.52 g/mol
LogP3.19
Rot. Bonds9

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

N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(3-methylphenyl)-N-pyridin-2-ylbutanediamide (PubChem CID 645066) has the molecular formula C26H26N4O5 and a molecular weight of 474.52 g/mol. Its IUPAC name is N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(3-methylphenyl)-N-pyridin-2-ylbutanediamide.

Molecular Properties

Compound NameN'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(3-methylphenyl)-N-pyridin-2-ylbutanediamide
PubChem CID645066
Molecular FormulaC26H26N4O5
Molecular Weight474.52 g/mol
Exact Mass474.19
IUPAC NameN'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(3-methylphenyl)-N-pyridin-2-ylbutanediamide
SMILESCc1cccc(N(CC(=O)NCc2ccc3c(c2)OCO3)C(=O)CCC(=O)Nc2ccccn2)c1
InChIInChI=1S/C26H26N4O5/c1-18-5-4-6-20(13-18)30(26(33)11-10-24(31)29-23-7-2-3-12-27-23)16-25(32)28-15-19-8-9-21-22(14-19)35-17-34-21/h2-9,12-14H,10-11,15-17H2,1H3,(H,28,32)(H,27,29,31)
InChIKeyJYMXYTYQZPBFRE-UHFFFAOYSA-N
XLogP3.19
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(3-methylphenyl)-N-pyridin-2-ylbutanediamide?
The IUPAC name of N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(3-methylphenyl)-N-pyridin-2-ylbutanediamide (CID 645066) is N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(3-methylphenyl)-N-pyridin-2-ylbutanediamide.
What is the SMILES notation for N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(3-methylphenyl)-N-pyridin-2-ylbutanediamide?
The canonical SMILES for N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(3-methylphenyl)-N-pyridin-2-ylbutanediamide is Cc1cccc(N(CC(=O)NCc2ccc3c(c2)OCO3)C(=O)CCC(=O)Nc2ccccn2)c1.
What is the InChIKey of N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(3-methylphenyl)-N-pyridin-2-ylbutanediamide?
The InChIKey is JYMXYTYQZPBFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O5/c1-18-5-4-6-20(13-18)30(26(33)11-10-24(31)29-23-7-2-3-12-27-23)16-25(32)28-15-19-8-9-21-22(14-19)35-17-34-21/h2-9,12-14H,10-11,15-17H2,1H3,(H,28,32)(H,27,29,31).
What are the key properties of N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(3-methylphenyl)-N-pyridin-2-ylbutanediamide?
N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(3-methylphenyl)-N-pyridin-2-ylbutanediamide has a molecular weight of 474.52 g/mol, XLogP of 3.19, 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'-(3-methylphenyl)-N-pyridin-2-ylbutanediamide is sourced from PubChem (CID 645066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).