N'-(1,3-benzodioxol-5-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide

C24H30N4O5 — CID 646587

IUPACN'-(1,3-benzodioxol-5-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide
SMILESCCC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1cc(C)ccn1)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H30N4O5/c1-5-24(3,4)27-22(30)14-28(17-6-7-18-19(13-17)33-15-32-18)23(31)9-8-21(29)26-20-12-16(2)10-11-25-20/h6-7,10-13H,5,8-9,14-15H2,1-4H3,(H,27,30)(H,25,26,29)
InChIKeyVBNXNHRZHHSFCE-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.18
Rot. Bonds9

About N'-(1,3-benzodioxol-5-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide

N'-(1,3-benzodioxol-5-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide (PubChem CID 646587) has the molecular formula C24H30N4O5 and a molecular weight of 454.53 g/mol. Its IUPAC name is N'-(1,3-benzodioxol-5-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide.

Molecular Properties

Compound NameN'-(1,3-benzodioxol-5-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide
PubChem CID646587
Molecular FormulaC24H30N4O5
Molecular Weight454.53 g/mol
Exact Mass454.22
IUPAC NameN'-(1,3-benzodioxol-5-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide
SMILESCCC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1cc(C)ccn1)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H30N4O5/c1-5-24(3,4)27-22(30)14-28(17-6-7-18-19(13-17)33-15-32-18)23(31)9-8-21(29)26-20-12-16(2)10-11-25-20/h6-7,10-13H,5,8-9,14-15H2,1-4H3,(H,27,30)(H,25,26,29)
InChIKeyVBNXNHRZHHSFCE-UHFFFAOYSA-N
XLogP3.18
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.18
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-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide?
The IUPAC name of N'-(1,3-benzodioxol-5-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide (CID 646587) is N'-(1,3-benzodioxol-5-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide.
What is the SMILES notation for N'-(1,3-benzodioxol-5-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide?
The canonical SMILES for N'-(1,3-benzodioxol-5-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide is CCC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1cc(C)ccn1)c1ccc2c(c1)OCO2.
What is the InChIKey of N'-(1,3-benzodioxol-5-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide?
The InChIKey is VBNXNHRZHHSFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5/c1-5-24(3,4)27-22(30)14-28(17-6-7-18-19(13-17)33-15-32-18)23(31)9-8-21(29)26-20-12-16(2)10-11-25-20/h6-7,10-13H,5,8-9,14-15H2,1-4H3,(H,27,30)(H,25,26,29).
What are the key properties of N'-(1,3-benzodioxol-5-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide?
N'-(1,3-benzodioxol-5-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide has a molecular weight of 454.53 g/mol, XLogP of 3.18, 9 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-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide is sourced from PubChem (CID 646587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).