N'-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-ylpentanediamide

C26H32N4O5 — CID 648807

IUPACN'-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-ylpentanediamide
SMILESO=C(CCCC(=O)N(CC(=O)NC1CCCCC1)Cc1ccc2c(c1)OCO2)Nc1ccccn1
InChIInChI=1S/C26H32N4O5/c31-24(29-23-9-4-5-14-27-23)10-6-11-26(33)30(17-25(32)28-20-7-2-1-3-8-20)16-19-12-13-21-22(15-19)35-18-34-21/h4-5,9,12-15,20H,1-3,6-8,10-11,16-18H2,(H,28,32)(H,27,29,31)
InChIKeyOIFTUXDRYUGIFJ-UHFFFAOYSA-N
MW480.57 g/mol
LogP3.40
Rot. Bonds10

About N'-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-ylpentanediamide

N'-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-ylpentanediamide (PubChem CID 648807) has the molecular formula C26H32N4O5 and a molecular weight of 480.57 g/mol. Its IUPAC name is N'-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-ylpentanediamide.

Molecular Properties

Compound NameN'-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-ylpentanediamide
PubChem CID648807
Molecular FormulaC26H32N4O5
Molecular Weight480.57 g/mol
Exact Mass480.24
IUPAC NameN'-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-ylpentanediamide
SMILESO=C(CCCC(=O)N(CC(=O)NC1CCCCC1)Cc1ccc2c(c1)OCO2)Nc1ccccn1
InChIInChI=1S/C26H32N4O5/c31-24(29-23-9-4-5-14-27-23)10-6-11-26(33)30(17-25(32)28-20-7-2-1-3-8-20)16-19-12-13-21-22(15-19)35-18-34-21/h4-5,9,12-15,20H,1-3,6-8,10-11,16-18H2,(H,28,32)(H,27,29,31)
InChIKeyOIFTUXDRYUGIFJ-UHFFFAOYSA-N
XLogP3.40
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 53.40
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-ylmethyl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-ylpentanediamide?
The IUPAC name of N'-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-ylpentanediamide (CID 648807) is N'-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-ylpentanediamide.
What is the SMILES notation for N'-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-ylpentanediamide?
The canonical SMILES for N'-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-ylpentanediamide is O=C(CCCC(=O)N(CC(=O)NC1CCCCC1)Cc1ccc2c(c1)OCO2)Nc1ccccn1.
What is the InChIKey of N'-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-ylpentanediamide?
The InChIKey is OIFTUXDRYUGIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O5/c31-24(29-23-9-4-5-14-27-23)10-6-11-26(33)30(17-25(32)28-20-7-2-1-3-8-20)16-19-12-13-21-22(15-19)35-18-34-21/h4-5,9,12-15,20H,1-3,6-8,10-11,16-18H2,(H,28,32)(H,27,29,31).
What are the key properties of N'-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-ylpentanediamide?
N'-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-ylpentanediamide has a molecular weight of 480.57 g/mol, XLogP of 3.40, 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-ylmethyl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-ylpentanediamide is sourced from PubChem (CID 648807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).