N-cyclohexyl-2-(3,4-dihydroxyphenyl)-N-pyridin-2-ylpent-3-ynamide

C22H24N2O3 — CID 89471460

IUPACN-cyclohexyl-2-(3,4-dihydroxyphenyl)-N-pyridin-2-ylpent-3-ynamide
SMILESCC#CC(C(=O)N(c1ccccn1)C1CCCCC1)c1ccc(O)c(O)c1
InChIInChI=1S/C22H24N2O3/c1-2-8-18(16-12-13-19(25)20(26)15-16)22(27)24(17-9-4-3-5-10-17)21-11-6-7-14-23-21/h6-7,11-15,17-18,25-26H,3-5,9-10H2,1H3
InChIKeyUVTAZYSJNCNMEA-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.97
Rot. Bonds4

About N-cyclohexyl-2-(3,4-dihydroxyphenyl)-N-pyridin-2-ylpent-3-ynamide

N-cyclohexyl-2-(3,4-dihydroxyphenyl)-N-pyridin-2-ylpent-3-ynamide (PubChem CID 89471460) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is N-cyclohexyl-2-(3,4-dihydroxyphenyl)-N-pyridin-2-ylpent-3-ynamide.

Molecular Properties

Compound NameN-cyclohexyl-2-(3,4-dihydroxyphenyl)-N-pyridin-2-ylpent-3-ynamide
PubChem CID89471460
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC NameN-cyclohexyl-2-(3,4-dihydroxyphenyl)-N-pyridin-2-ylpent-3-ynamide
SMILESCC#CC(C(=O)N(c1ccccn1)C1CCCCC1)c1ccc(O)c(O)c1
InChIInChI=1S/C22H24N2O3/c1-2-8-18(16-12-13-19(25)20(26)15-16)22(27)24(17-9-4-3-5-10-17)21-11-6-7-14-23-21/h6-7,11-15,17-18,25-26H,3-5,9-10H2,1H3
InChIKeyUVTAZYSJNCNMEA-UHFFFAOYSA-N
XLogP3.97
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-(3,4-dihydroxyphenyl)-N-pyridin-2-ylpent-3-ynamide?
The IUPAC name of N-cyclohexyl-2-(3,4-dihydroxyphenyl)-N-pyridin-2-ylpent-3-ynamide (CID 89471460) is N-cyclohexyl-2-(3,4-dihydroxyphenyl)-N-pyridin-2-ylpent-3-ynamide.
What is the SMILES notation for N-cyclohexyl-2-(3,4-dihydroxyphenyl)-N-pyridin-2-ylpent-3-ynamide?
The canonical SMILES for N-cyclohexyl-2-(3,4-dihydroxyphenyl)-N-pyridin-2-ylpent-3-ynamide is CC#CC(C(=O)N(c1ccccn1)C1CCCCC1)c1ccc(O)c(O)c1.
What is the InChIKey of N-cyclohexyl-2-(3,4-dihydroxyphenyl)-N-pyridin-2-ylpent-3-ynamide?
The InChIKey is UVTAZYSJNCNMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-2-8-18(16-12-13-19(25)20(26)15-16)22(27)24(17-9-4-3-5-10-17)21-11-6-7-14-23-21/h6-7,11-15,17-18,25-26H,3-5,9-10H2,1H3.
What are the key properties of N-cyclohexyl-2-(3,4-dihydroxyphenyl)-N-pyridin-2-ylpent-3-ynamide?
N-cyclohexyl-2-(3,4-dihydroxyphenyl)-N-pyridin-2-ylpent-3-ynamide has a molecular weight of 364.45 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-(3,4-dihydroxyphenyl)-N-pyridin-2-ylpent-3-ynamide is sourced from PubChem (CID 89471460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).