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

C23H28N4O5 — CID 649507

IUPACN'-(1,3-benzodioxol-5-yl)-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
SMILESCC(C)CCNC(=O)CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H28N4O5/c1-16(2)10-12-25-22(29)14-27(17-6-7-18-19(13-17)32-15-31-18)23(30)9-8-21(28)26-20-5-3-4-11-24-20/h3-7,11,13,16H,8-10,12,14-15H2,1-2H3,(H,25,29)(H,24,26,28)
InChIKeyKBQANQZUPTUAGT-UHFFFAOYSA-N
MW440.50 g/mol
LogP2.72
Rot. Bonds10

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

N'-(1,3-benzodioxol-5-yl)-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide (PubChem CID 649507) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is N'-(1,3-benzodioxol-5-yl)-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide.

Molecular Properties

Compound NameN'-(1,3-benzodioxol-5-yl)-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
PubChem CID649507
Molecular FormulaC23H28N4O5
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC NameN'-(1,3-benzodioxol-5-yl)-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
SMILESCC(C)CCNC(=O)CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H28N4O5/c1-16(2)10-12-25-22(29)14-27(17-6-7-18-19(13-17)32-15-31-18)23(30)9-8-21(28)26-20-5-3-4-11-24-20/h3-7,11,13,16H,8-10,12,14-15H2,1-2H3,(H,25,29)(H,24,26,28)
InChIKeyKBQANQZUPTUAGT-UHFFFAOYSA-N
XLogP2.72
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.72
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-(3-methylbutylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
The IUPAC name of N'-(1,3-benzodioxol-5-yl)-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide (CID 649507) is N'-(1,3-benzodioxol-5-yl)-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide.
What is the SMILES notation for N'-(1,3-benzodioxol-5-yl)-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
The canonical SMILES for N'-(1,3-benzodioxol-5-yl)-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide is CC(C)CCNC(=O)CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc2c(c1)OCO2.
What is the InChIKey of N'-(1,3-benzodioxol-5-yl)-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
The InChIKey is KBQANQZUPTUAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5/c1-16(2)10-12-25-22(29)14-27(17-6-7-18-19(13-17)32-15-31-18)23(30)9-8-21(28)26-20-5-3-4-11-24-20/h3-7,11,13,16H,8-10,12,14-15H2,1-2H3,(H,25,29)(H,24,26,28).
What are the key properties of N'-(1,3-benzodioxol-5-yl)-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
N'-(1,3-benzodioxol-5-yl)-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide has a molecular weight of 440.50 g/mol, XLogP of 2.72, 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-yl)-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide is sourced from PubChem (CID 649507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).