N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(3,5-dimethylphenyl)-N-pyridin-2-ylpentanediamide

C26H34N4O3 — CID 3197330

IUPACN'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(3,5-dimethylphenyl)-N-pyridin-2-ylpentanediamide
SMILESCc1cc(C)cc(N(CC(=O)NC2CCCCC2)C(=O)CCCC(=O)Nc2ccccn2)c1
InChIInChI=1S/C26H34N4O3/c1-19-15-20(2)17-22(16-19)30(18-25(32)28-21-9-4-3-5-10-21)26(33)13-8-12-24(31)29-23-11-6-7-14-27-23/h6-7,11,14-17,21H,3-5,8-10,12-13,18H2,1-2H3,(H,28,32)(H,27,29,31)
InChIKeyFBQMCLSWVXMXMS-UHFFFAOYSA-N
MW450.58 g/mol
LogP4.29
Rot. Bonds9

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

N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(3,5-dimethylphenyl)-N-pyridin-2-ylpentanediamide (PubChem CID 3197330) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(3,5-dimethylphenyl)-N-pyridin-2-ylpentanediamide.

Molecular Properties

Compound NameN'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(3,5-dimethylphenyl)-N-pyridin-2-ylpentanediamide
PubChem CID3197330
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC NameN'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(3,5-dimethylphenyl)-N-pyridin-2-ylpentanediamide
SMILESCc1cc(C)cc(N(CC(=O)NC2CCCCC2)C(=O)CCCC(=O)Nc2ccccn2)c1
InChIInChI=1S/C26H34N4O3/c1-19-15-20(2)17-22(16-19)30(18-25(32)28-21-9-4-3-5-10-21)26(33)13-8-12-24(31)29-23-11-6-7-14-27-23/h6-7,11,14-17,21H,3-5,8-10,12-13,18H2,1-2H3,(H,28,32)(H,27,29,31)
InChIKeyFBQMCLSWVXMXMS-UHFFFAOYSA-N
XLogP4.29
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(3,5-dimethylphenyl)-N-pyridin-2-ylpentanediamide?
The IUPAC name of N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(3,5-dimethylphenyl)-N-pyridin-2-ylpentanediamide (CID 3197330) is N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(3,5-dimethylphenyl)-N-pyridin-2-ylpentanediamide.
What is the SMILES notation for N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(3,5-dimethylphenyl)-N-pyridin-2-ylpentanediamide?
The canonical SMILES for N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(3,5-dimethylphenyl)-N-pyridin-2-ylpentanediamide is Cc1cc(C)cc(N(CC(=O)NC2CCCCC2)C(=O)CCCC(=O)Nc2ccccn2)c1.
What is the InChIKey of N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(3,5-dimethylphenyl)-N-pyridin-2-ylpentanediamide?
The InChIKey is FBQMCLSWVXMXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3/c1-19-15-20(2)17-22(16-19)30(18-25(32)28-21-9-4-3-5-10-21)26(33)13-8-12-24(31)29-23-11-6-7-14-27-23/h6-7,11,14-17,21H,3-5,8-10,12-13,18H2,1-2H3,(H,28,32)(H,27,29,31).
What are the key properties of N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(3,5-dimethylphenyl)-N-pyridin-2-ylpentanediamide?
N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(3,5-dimethylphenyl)-N-pyridin-2-ylpentanediamide has a molecular weight of 450.58 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(3,5-dimethylphenyl)-N-pyridin-2-ylpentanediamide is sourced from PubChem (CID 3197330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).