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

C27H28N4O5 — CID 655338

IUPACN'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(3,5-dimethylphenyl)-N-pyridin-2-ylbutanediamide
SMILESCc1cc(C)cc(N(CC(=O)NCc2ccc3c(c2)OCO3)C(=O)CCC(=O)Nc2ccccn2)c1
InChIInChI=1S/C27H28N4O5/c1-18-11-19(2)13-21(12-18)31(27(34)9-8-25(32)30-24-5-3-4-10-28-24)16-26(33)29-15-20-6-7-22-23(14-20)36-17-35-22/h3-7,10-14H,8-9,15-17H2,1-2H3,(H,29,33)(H,28,30,32)
InChIKeyDEKNEAMJHDOKMU-UHFFFAOYSA-N
MW488.54 g/mol
LogP3.50
Rot. Bonds9

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

N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(3,5-dimethylphenyl)-N-pyridin-2-ylbutanediamide (PubChem CID 655338) 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'-(3,5-dimethylphenyl)-N-pyridin-2-ylbutanediamide.

Molecular Properties

Compound NameN'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(3,5-dimethylphenyl)-N-pyridin-2-ylbutanediamide
PubChem CID655338
Molecular FormulaC27H28N4O5
Molecular Weight488.54 g/mol
Exact Mass488.21
IUPAC NameN'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(3,5-dimethylphenyl)-N-pyridin-2-ylbutanediamide
SMILESCc1cc(C)cc(N(CC(=O)NCc2ccc3c(c2)OCO3)C(=O)CCC(=O)Nc2ccccn2)c1
InChIInChI=1S/C27H28N4O5/c1-18-11-19(2)13-21(12-18)31(27(34)9-8-25(32)30-24-5-3-4-10-28-24)16-26(33)29-15-20-6-7-22-23(14-20)36-17-35-22/h3-7,10-14H,8-9,15-17H2,1-2H3,(H,29,33)(H,28,30,32)
InChIKeyDEKNEAMJHDOKMU-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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(3,5-dimethylphenyl)-N-pyridin-2-ylbutanediamide?
The IUPAC name of N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(3,5-dimethylphenyl)-N-pyridin-2-ylbutanediamide (CID 655338) is N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(3,5-dimethylphenyl)-N-pyridin-2-ylbutanediamide.
What is the SMILES notation for N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(3,5-dimethylphenyl)-N-pyridin-2-ylbutanediamide?
The canonical SMILES for N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(3,5-dimethylphenyl)-N-pyridin-2-ylbutanediamide is Cc1cc(C)cc(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'-(3,5-dimethylphenyl)-N-pyridin-2-ylbutanediamide?
The InChIKey is DEKNEAMJHDOKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5/c1-18-11-19(2)13-21(12-18)31(27(34)9-8-25(32)30-24-5-3-4-10-28-24)16-26(33)29-15-20-6-7-22-23(14-20)36-17-35-22/h3-7,10-14H,8-9,15-17H2,1-2H3,(H,29,33)(H,28,30,32).
What are the key properties of N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(3,5-dimethylphenyl)-N-pyridin-2-ylbutanediamide?
N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(3,5-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'-(3,5-dimethylphenyl)-N-pyridin-2-ylbutanediamide is sourced from PubChem (CID 655338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).