1-[(2E,5Z)-2-cyano-4-iminoocta-2,5-dienoyl]-5-phenylpiperidine-3-carboxylic acid;ethane

C23H29N3O3 — CID 170620854

IUPAC1-[(2E,5Z)-2-cyano-4-iminoocta-2,5-dienoyl]-5-phenylpiperidine-3-carboxylic acid;ethane
SMILESCC.[H]/N=C(\C=C/CC)/C=C(\C#N)C(=O)N1CC(C(=O)O)CC(c2ccccc2)C1
InChIInChI=1S/C21H23N3O3.C2H6/c1-2-3-9-19(23)11-16(12-22)20(25)24-13-17(10-18(14-24)21(26)27)15-7-5-4-6-8-15;1-2/h3-9,11,17-18,23H,2,10,13-14H2,1H3,(H,26,27);1-2H3/b9-3-,16-11+,23-19+;
InChIKeyKVOWVXVXMJYUMD-JZPQCZRHSA-N
MW395.50 g/mol
LogP4.17
Rot. Bonds6

About 1-[(2E,5Z)-2-cyano-4-iminoocta-2,5-dienoyl]-5-phenylpiperidine-3-carboxylic acid;ethane

1-[(2E,5Z)-2-cyano-4-iminoocta-2,5-dienoyl]-5-phenylpiperidine-3-carboxylic acid;ethane (PubChem CID 170620854) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is 1-[(2E,5Z)-2-cyano-4-iminoocta-2,5-dienoyl]-5-phenylpiperidine-3-carboxylic acid;ethane.

Molecular Properties

Compound Name1-[(2E,5Z)-2-cyano-4-iminoocta-2,5-dienoyl]-5-phenylpiperidine-3-carboxylic acid;ethane
PubChem CID170620854
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name1-[(2E,5Z)-2-cyano-4-iminoocta-2,5-dienoyl]-5-phenylpiperidine-3-carboxylic acid;ethane
SMILESCC.[H]/N=C(\C=C/CC)/C=C(\C#N)C(=O)N1CC(C(=O)O)CC(c2ccccc2)C1
InChIInChI=1S/C21H23N3O3.C2H6/c1-2-3-9-19(23)11-16(12-22)20(25)24-13-17(10-18(14-24)21(26)27)15-7-5-4-6-8-15;1-2/h3-9,11,17-18,23H,2,10,13-14H2,1H3,(H,26,27);1-2H3/b9-3-,16-11+,23-19+;
InChIKeyKVOWVXVXMJYUMD-JZPQCZRHSA-N
XLogP4.17
TPSA105.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2E,5Z)-2-cyano-4-iminoocta-2,5-dienoyl]-5-phenylpiperidine-3-carboxylic acid;ethane?
The IUPAC name of 1-[(2E,5Z)-2-cyano-4-iminoocta-2,5-dienoyl]-5-phenylpiperidine-3-carboxylic acid;ethane (CID 170620854) is 1-[(2E,5Z)-2-cyano-4-iminoocta-2,5-dienoyl]-5-phenylpiperidine-3-carboxylic acid;ethane.
What is the SMILES notation for 1-[(2E,5Z)-2-cyano-4-iminoocta-2,5-dienoyl]-5-phenylpiperidine-3-carboxylic acid;ethane?
The canonical SMILES for 1-[(2E,5Z)-2-cyano-4-iminoocta-2,5-dienoyl]-5-phenylpiperidine-3-carboxylic acid;ethane is CC.[H]/N=C(\C=C/CC)/C=C(\C#N)C(=O)N1CC(C(=O)O)CC(c2ccccc2)C1.
What is the InChIKey of 1-[(2E,5Z)-2-cyano-4-iminoocta-2,5-dienoyl]-5-phenylpiperidine-3-carboxylic acid;ethane?
The InChIKey is KVOWVXVXMJYUMD-JZPQCZRHSA-N. The full InChI is InChI=1S/C21H23N3O3.C2H6/c1-2-3-9-19(23)11-16(12-22)20(25)24-13-17(10-18(14-24)21(26)27)15-7-5-4-6-8-15;1-2/h3-9,11,17-18,23H,2,10,13-14H2,1H3,(H,26,27);1-2H3/b9-3-,16-11+,23-19+;.
What are the key properties of 1-[(2E,5Z)-2-cyano-4-iminoocta-2,5-dienoyl]-5-phenylpiperidine-3-carboxylic acid;ethane?
1-[(2E,5Z)-2-cyano-4-iminoocta-2,5-dienoyl]-5-phenylpiperidine-3-carboxylic acid;ethane has a molecular weight of 395.50 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,5Z)-2-cyano-4-iminoocta-2,5-dienoyl]-5-phenylpiperidine-3-carboxylic acid;ethane is sourced from PubChem (CID 170620854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).