N'-[2-(3-methylbutylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-pyridin-2-ylbutanediamide

C21H32N4O4 — CID 655765

IUPACN'-[2-(3-methylbutylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-pyridin-2-ylbutanediamide
SMILESCC(C)CCNC(=O)CN(CC1CCCO1)C(=O)CCC(=O)Nc1ccccn1
InChIInChI=1S/C21H32N4O4/c1-16(2)10-12-23-20(27)15-25(14-17-6-5-13-29-17)21(28)9-8-19(26)24-18-7-3-4-11-22-18/h3-4,7,11,16-17H,5-6,8-10,12-15H2,1-2H3,(H,23,27)(H,22,24,26)
InChIKeyYKHIYHCRYQWJGI-UHFFFAOYSA-N
MW404.51 g/mol
LogP1.97
Rot. Bonds11

About N'-[2-(3-methylbutylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-pyridin-2-ylbutanediamide

N'-[2-(3-methylbutylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-pyridin-2-ylbutanediamide (PubChem CID 655765) has the molecular formula C21H32N4O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is N'-[2-(3-methylbutylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-pyridin-2-ylbutanediamide.

Molecular Properties

Compound NameN'-[2-(3-methylbutylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-pyridin-2-ylbutanediamide
PubChem CID655765
Molecular FormulaC21H32N4O4
Molecular Weight404.51 g/mol
Exact Mass404.24
IUPAC NameN'-[2-(3-methylbutylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-pyridin-2-ylbutanediamide
SMILESCC(C)CCNC(=O)CN(CC1CCCO1)C(=O)CCC(=O)Nc1ccccn1
InChIInChI=1S/C21H32N4O4/c1-16(2)10-12-23-20(27)15-25(14-17-6-5-13-29-17)21(28)9-8-19(26)24-18-7-3-4-11-22-18/h3-4,7,11,16-17H,5-6,8-10,12-15H2,1-2H3,(H,23,27)(H,22,24,26)
InChIKeyYKHIYHCRYQWJGI-UHFFFAOYSA-N
XLogP1.97
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(3-methylbutylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-pyridin-2-ylbutanediamide?
The IUPAC name of N'-[2-(3-methylbutylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-pyridin-2-ylbutanediamide (CID 655765) is N'-[2-(3-methylbutylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-pyridin-2-ylbutanediamide.
What is the SMILES notation for N'-[2-(3-methylbutylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-pyridin-2-ylbutanediamide?
The canonical SMILES for N'-[2-(3-methylbutylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-pyridin-2-ylbutanediamide is CC(C)CCNC(=O)CN(CC1CCCO1)C(=O)CCC(=O)Nc1ccccn1.
What is the InChIKey of N'-[2-(3-methylbutylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-pyridin-2-ylbutanediamide?
The InChIKey is YKHIYHCRYQWJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O4/c1-16(2)10-12-23-20(27)15-25(14-17-6-5-13-29-17)21(28)9-8-19(26)24-18-7-3-4-11-22-18/h3-4,7,11,16-17H,5-6,8-10,12-15H2,1-2H3,(H,23,27)(H,22,24,26).
What are the key properties of N'-[2-(3-methylbutylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-pyridin-2-ylbutanediamide?
N'-[2-(3-methylbutylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-pyridin-2-ylbutanediamide has a molecular weight of 404.51 g/mol, XLogP of 1.97, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3-methylbutylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-pyridin-2-ylbutanediamide is sourced from PubChem (CID 655765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).