N'-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide

C24H30N4O5 — CID 654703

IUPACN'-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
SMILESCCC(C)(C)NC(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CCC(=O)Nc1ccccn1
InChIInChI=1S/C24H30N4O5/c1-4-24(2,3)27-22(30)15-28(14-17-8-9-18-19(13-17)33-16-32-18)23(31)11-10-21(29)26-20-7-5-6-12-25-20/h5-9,12-13H,4,10-11,14-16H2,1-3H3,(H,27,30)(H,25,26,29)
InChIKeyBRORYMBJVUOZAW-UHFFFAOYSA-N
MW454.53 g/mol
LogP2.86
Rot. Bonds10

About N'-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide

N'-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide (PubChem CID 654703) has the molecular formula C24H30N4O5 and a molecular weight of 454.53 g/mol. Its IUPAC name is N'-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide.

Molecular Properties

Compound NameN'-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
PubChem CID654703
Molecular FormulaC24H30N4O5
Molecular Weight454.53 g/mol
Exact Mass454.22
IUPAC NameN'-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
SMILESCCC(C)(C)NC(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CCC(=O)Nc1ccccn1
InChIInChI=1S/C24H30N4O5/c1-4-24(2,3)27-22(30)15-28(14-17-8-9-18-19(13-17)33-16-32-18)23(31)11-10-21(29)26-20-7-5-6-12-25-20/h5-9,12-13H,4,10-11,14-16H2,1-3H3,(H,27,30)(H,25,26,29)
InChIKeyBRORYMBJVUOZAW-UHFFFAOYSA-N
XLogP2.86
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
The IUPAC name of N'-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide (CID 654703) is N'-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide.
What is the SMILES notation for N'-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
The canonical SMILES for N'-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide is CCC(C)(C)NC(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CCC(=O)Nc1ccccn1.
What is the InChIKey of N'-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
The InChIKey is BRORYMBJVUOZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5/c1-4-24(2,3)27-22(30)15-28(14-17-8-9-18-19(13-17)33-16-32-18)23(31)11-10-21(29)26-20-7-5-6-12-25-20/h5-9,12-13H,4,10-11,14-16H2,1-3H3,(H,27,30)(H,25,26,29).
What are the key properties of N'-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
N'-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide has a molecular weight of 454.53 g/mol, XLogP of 2.86, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide is sourced from PubChem (CID 654703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).