N'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-cyclohexyl-N-pyridin-2-ylbutanediamide

C28H38N4O4 — CID 3205015

IUPACN'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-cyclohexyl-N-pyridin-2-ylbutanediamide
SMILESCOc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2ccccn2)C2CCCCC2)cc1
InChIInChI=1S/C28H38N4O4/c1-28(2,3)31-27(35)26(20-13-15-22(36-4)16-14-20)32(21-10-6-5-7-11-21)25(34)18-17-24(33)30-23-12-8-9-19-29-23/h8-9,12-16,19,21,26H,5-7,10-11,17-18H2,1-4H3,(H,31,35)(H,29,30,33)
InChIKeyOSPWEOXGQOCAKU-UHFFFAOYSA-N
MW494.64 g/mol
LogP4.63
Rot. Bonds9

About N'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-cyclohexyl-N-pyridin-2-ylbutanediamide

N'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-cyclohexyl-N-pyridin-2-ylbutanediamide (PubChem CID 3205015) has the molecular formula C28H38N4O4 and a molecular weight of 494.64 g/mol. Its IUPAC name is N'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-cyclohexyl-N-pyridin-2-ylbutanediamide.

Molecular Properties

Compound NameN'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-cyclohexyl-N-pyridin-2-ylbutanediamide
PubChem CID3205015
Molecular FormulaC28H38N4O4
Molecular Weight494.64 g/mol
Exact Mass494.29
IUPAC NameN'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-cyclohexyl-N-pyridin-2-ylbutanediamide
SMILESCOc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2ccccn2)C2CCCCC2)cc1
InChIInChI=1S/C28H38N4O4/c1-28(2,3)31-27(35)26(20-13-15-22(36-4)16-14-20)32(21-10-6-5-7-11-21)25(34)18-17-24(33)30-23-12-8-9-19-29-23/h8-9,12-16,19,21,26H,5-7,10-11,17-18H2,1-4H3,(H,31,35)(H,29,30,33)
InChIKeyOSPWEOXGQOCAKU-UHFFFAOYSA-N
XLogP4.63
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-cyclohexyl-N-pyridin-2-ylbutanediamide?
The IUPAC name of N'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-cyclohexyl-N-pyridin-2-ylbutanediamide (CID 3205015) is N'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-cyclohexyl-N-pyridin-2-ylbutanediamide.
What is the SMILES notation for N'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-cyclohexyl-N-pyridin-2-ylbutanediamide?
The canonical SMILES for N'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-cyclohexyl-N-pyridin-2-ylbutanediamide is COc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2ccccn2)C2CCCCC2)cc1.
What is the InChIKey of N'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-cyclohexyl-N-pyridin-2-ylbutanediamide?
The InChIKey is OSPWEOXGQOCAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O4/c1-28(2,3)31-27(35)26(20-13-15-22(36-4)16-14-20)32(21-10-6-5-7-11-21)25(34)18-17-24(33)30-23-12-8-9-19-29-23/h8-9,12-16,19,21,26H,5-7,10-11,17-18H2,1-4H3,(H,31,35)(H,29,30,33).
What are the key properties of N'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-cyclohexyl-N-pyridin-2-ylbutanediamide?
N'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-cyclohexyl-N-pyridin-2-ylbutanediamide has a molecular weight of 494.64 g/mol, XLogP of 4.63, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-cyclohexyl-N-pyridin-2-ylbutanediamide is sourced from PubChem (CID 3205015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).