N'-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-2-ylpentanediamide

C33H38N4O6 — CID 3197301

IUPACN'-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-2-ylpentanediamide
SMILESCOc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)CCCC(=O)Nc2ccccn2)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C33H38N4O6/c1-41-26-16-13-23(14-17-26)32(33(40)35-24-8-3-2-4-9-24)37(25-15-18-27-28(22-25)43-21-20-42-27)31(39)12-7-11-30(38)36-29-10-5-6-19-34-29/h5-6,10,13-19,22,24,32H,2-4,7-9,11-12,20-21H2,1H3,(H,35,40)(H,34,36,38)
InChIKeyVQHOVGUMWRVTGW-UHFFFAOYSA-N
MW586.69 g/mol
LogP5.19
Rot. Bonds11

About N'-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-2-ylpentanediamide

N'-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-2-ylpentanediamide (PubChem CID 3197301) has the molecular formula C33H38N4O6 and a molecular weight of 586.69 g/mol. Its IUPAC name is N'-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-2-ylpentanediamide.

Molecular Properties

Compound NameN'-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-2-ylpentanediamide
PubChem CID3197301
Molecular FormulaC33H38N4O6
Molecular Weight586.69 g/mol
Exact Mass586.28
IUPAC NameN'-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-2-ylpentanediamide
SMILESCOc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)CCCC(=O)Nc2ccccn2)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C33H38N4O6/c1-41-26-16-13-23(14-17-26)32(33(40)35-24-8-3-2-4-9-24)37(25-15-18-27-28(22-25)43-21-20-42-27)31(39)12-7-11-30(38)36-29-10-5-6-19-34-29/h5-6,10,13-19,22,24,32H,2-4,7-9,11-12,20-21H2,1H3,(H,35,40)(H,34,36,38)
InChIKeyVQHOVGUMWRVTGW-UHFFFAOYSA-N
XLogP5.19
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.69
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-2-ylpentanediamide?
The IUPAC name of N'-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-2-ylpentanediamide (CID 3197301) is N'-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-2-ylpentanediamide.
What is the SMILES notation for N'-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-2-ylpentanediamide?
The canonical SMILES for N'-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-2-ylpentanediamide is COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)CCCC(=O)Nc2ccccn2)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of N'-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-2-ylpentanediamide?
The InChIKey is VQHOVGUMWRVTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O6/c1-41-26-16-13-23(14-17-26)32(33(40)35-24-8-3-2-4-9-24)37(25-15-18-27-28(22-25)43-21-20-42-27)31(39)12-7-11-30(38)36-29-10-5-6-19-34-29/h5-6,10,13-19,22,24,32H,2-4,7-9,11-12,20-21H2,1H3,(H,35,40)(H,34,36,38).
What are the key properties of N'-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-2-ylpentanediamide?
N'-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-2-ylpentanediamide has a molecular weight of 586.69 g/mol, XLogP of 5.19, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-2-ylpentanediamide is sourced from PubChem (CID 3197301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).