(2,4-dihydroxyphenyl)-[2-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]piperidin-1-yl]methanone;ethane

C21H34N2O3 — CID 143322557

IUPAC(2,4-dihydroxyphenyl)-[2-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]piperidin-1-yl]methanone;ethane
SMILESC/C=C\N=C(\C)C1CCCCN1C(=O)c1ccc(O)cc1O.CC.CC
InChIInChI=1S/C17H22N2O3.2C2H6/c1-3-9-18-12(2)15-6-4-5-10-19(15)17(22)14-8-7-13(20)11-16(14)21;2*1-2/h3,7-9,11,15,20-21H,4-6,10H2,1-2H3;2*1-2H3/b9-3-,18-12-;;
InChIKeyLKBJRFVENNFRQN-LWTIVBDSSA-N
MW362.51 g/mol
LogP5.14
Rot. Bonds3

About (2,4-dihydroxyphenyl)-[2-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]piperidin-1-yl]methanone;ethane

(2,4-dihydroxyphenyl)-[2-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]piperidin-1-yl]methanone;ethane (PubChem CID 143322557) has the molecular formula C21H34N2O3 and a molecular weight of 362.51 g/mol. Its IUPAC name is (2,4-dihydroxyphenyl)-[2-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]piperidin-1-yl]methanone;ethane.

Molecular Properties

Compound Name(2,4-dihydroxyphenyl)-[2-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]piperidin-1-yl]methanone;ethane
PubChem CID143322557
Molecular FormulaC21H34N2O3
Molecular Weight362.51 g/mol
Exact Mass362.26
IUPAC Name(2,4-dihydroxyphenyl)-[2-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]piperidin-1-yl]methanone;ethane
SMILESC/C=C\N=C(\C)C1CCCCN1C(=O)c1ccc(O)cc1O.CC.CC
InChIInChI=1S/C17H22N2O3.2C2H6/c1-3-9-18-12(2)15-6-4-5-10-19(15)17(22)14-8-7-13(20)11-16(14)21;2*1-2/h3,7-9,11,15,20-21H,4-6,10H2,1-2H3;2*1-2H3/b9-3-,18-12-;;
InChIKeyLKBJRFVENNFRQN-LWTIVBDSSA-N
XLogP5.14
TPSA73.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,4-dihydroxyphenyl)-[2-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]piperidin-1-yl]methanone;ethane?
The IUPAC name of (2,4-dihydroxyphenyl)-[2-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]piperidin-1-yl]methanone;ethane (CID 143322557) is (2,4-dihydroxyphenyl)-[2-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]piperidin-1-yl]methanone;ethane.
What is the SMILES notation for (2,4-dihydroxyphenyl)-[2-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]piperidin-1-yl]methanone;ethane?
The canonical SMILES for (2,4-dihydroxyphenyl)-[2-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]piperidin-1-yl]methanone;ethane is C/C=C\N=C(\C)C1CCCCN1C(=O)c1ccc(O)cc1O.CC.CC.
What is the InChIKey of (2,4-dihydroxyphenyl)-[2-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]piperidin-1-yl]methanone;ethane?
The InChIKey is LKBJRFVENNFRQN-LWTIVBDSSA-N. The full InChI is InChI=1S/C17H22N2O3.2C2H6/c1-3-9-18-12(2)15-6-4-5-10-19(15)17(22)14-8-7-13(20)11-16(14)21;2*1-2/h3,7-9,11,15,20-21H,4-6,10H2,1-2H3;2*1-2H3/b9-3-,18-12-;;.
What are the key properties of (2,4-dihydroxyphenyl)-[2-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]piperidin-1-yl]methanone;ethane?
(2,4-dihydroxyphenyl)-[2-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]piperidin-1-yl]methanone;ethane has a molecular weight of 362.51 g/mol, XLogP of 5.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dihydroxyphenyl)-[2-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]piperidin-1-yl]methanone;ethane is sourced from PubChem (CID 143322557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).