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

C23H28N4O5 — CID 3208503

IUPACN'-(1,3-benzodioxol-5-yl)-N'-[2-(tert-butylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide
SMILESCc1ccnc(NC(=O)CCC(=O)N(CC(=O)NC(C)(C)C)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C23H28N4O5/c1-15-9-10-24-19(11-15)25-20(28)7-8-22(30)27(13-21(29)26-23(2,3)4)16-5-6-17-18(12-16)32-14-31-17/h5-6,9-12H,7-8,13-14H2,1-4H3,(H,26,29)(H,24,25,28)
InChIKeyPZSAZECRGUJZAH-UHFFFAOYSA-N
MW440.50 g/mol
LogP2.79
Rot. Bonds7

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

N'-(1,3-benzodioxol-5-yl)-N'-[2-(tert-butylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide (PubChem CID 3208503) 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-(tert-butylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide.

Molecular Properties

Compound NameN'-(1,3-benzodioxol-5-yl)-N'-[2-(tert-butylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide
PubChem CID3208503
Molecular FormulaC23H28N4O5
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC NameN'-(1,3-benzodioxol-5-yl)-N'-[2-(tert-butylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide
SMILESCc1ccnc(NC(=O)CCC(=O)N(CC(=O)NC(C)(C)C)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C23H28N4O5/c1-15-9-10-24-19(11-15)25-20(28)7-8-22(30)27(13-21(29)26-23(2,3)4)16-5-6-17-18(12-16)32-14-31-17/h5-6,9-12H,7-8,13-14H2,1-4H3,(H,26,29)(H,24,25,28)
InChIKeyPZSAZECRGUJZAH-UHFFFAOYSA-N
XLogP2.79
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.79
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-(tert-butylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide?
The IUPAC name of N'-(1,3-benzodioxol-5-yl)-N'-[2-(tert-butylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide (CID 3208503) is N'-(1,3-benzodioxol-5-yl)-N'-[2-(tert-butylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide.
What is the SMILES notation for N'-(1,3-benzodioxol-5-yl)-N'-[2-(tert-butylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide?
The canonical SMILES for N'-(1,3-benzodioxol-5-yl)-N'-[2-(tert-butylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide is Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NC(C)(C)C)c2ccc3c(c2)OCO3)c1.
What is the InChIKey of N'-(1,3-benzodioxol-5-yl)-N'-[2-(tert-butylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide?
The InChIKey is PZSAZECRGUJZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5/c1-15-9-10-24-19(11-15)25-20(28)7-8-22(30)27(13-21(29)26-23(2,3)4)16-5-6-17-18(12-16)32-14-31-17/h5-6,9-12H,7-8,13-14H2,1-4H3,(H,26,29)(H,24,25,28).
What are the key properties of N'-(1,3-benzodioxol-5-yl)-N'-[2-(tert-butylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide?
N'-(1,3-benzodioxol-5-yl)-N'-[2-(tert-butylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide has a molecular weight of 440.50 g/mol, XLogP of 2.79, 7 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-(tert-butylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide is sourced from PubChem (CID 3208503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).