1-[2-[(2E)-2-[[2-(3-methoxyphenyl)phenyl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid

C22H27N3O3 — CID 71716150

IUPAC1-[2-[(2E)-2-[[2-(3-methoxyphenyl)phenyl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid
SMILESCOc1cccc(-c2ccccc2/C=N/NCCN2CCCC(C(=O)O)C2)c1
InChIInChI=1S/C22H27N3O3/c1-28-20-9-4-7-17(14-20)21-10-3-2-6-18(21)15-24-23-11-13-25-12-5-8-19(16-25)22(26)27/h2-4,6-7,9-10,14-15,19,23H,5,8,11-13,16H2,1H3,(H,26,27)/b24-15+
InChIKeyPBKXOFVDTFKAQM-BUVRLJJBSA-N
MW381.48 g/mol
LogP3.08
Rot. Bonds8

About 1-[2-[(2E)-2-[[2-(3-methoxyphenyl)phenyl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid

1-[2-[(2E)-2-[[2-(3-methoxyphenyl)phenyl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid (PubChem CID 71716150) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 1-[2-[(2E)-2-[[2-(3-methoxyphenyl)phenyl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2E)-2-[[2-(3-methoxyphenyl)phenyl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid
PubChem CID71716150
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name1-[2-[(2E)-2-[[2-(3-methoxyphenyl)phenyl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid
SMILESCOc1cccc(-c2ccccc2/C=N/NCCN2CCCC(C(=O)O)C2)c1
InChIInChI=1S/C22H27N3O3/c1-28-20-9-4-7-17(14-20)21-10-3-2-6-18(21)15-24-23-11-13-25-12-5-8-19(16-25)22(26)27/h2-4,6-7,9-10,14-15,19,23H,5,8,11-13,16H2,1H3,(H,26,27)/b24-15+
InChIKeyPBKXOFVDTFKAQM-BUVRLJJBSA-N
XLogP3.08
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2E)-2-[[2-(3-methoxyphenyl)phenyl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-[(2E)-2-[[2-(3-methoxyphenyl)phenyl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid (CID 71716150) is 1-[2-[(2E)-2-[[2-(3-methoxyphenyl)phenyl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(2E)-2-[[2-(3-methoxyphenyl)phenyl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[(2E)-2-[[2-(3-methoxyphenyl)phenyl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid is COc1cccc(-c2ccccc2/C=N/NCCN2CCCC(C(=O)O)C2)c1.
What is the InChIKey of 1-[2-[(2E)-2-[[2-(3-methoxyphenyl)phenyl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid?
The InChIKey is PBKXOFVDTFKAQM-BUVRLJJBSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-28-20-9-4-7-17(14-20)21-10-3-2-6-18(21)15-24-23-11-13-25-12-5-8-19(16-25)22(26)27/h2-4,6-7,9-10,14-15,19,23H,5,8,11-13,16H2,1H3,(H,26,27)/b24-15+.
What are the key properties of 1-[2-[(2E)-2-[[2-(3-methoxyphenyl)phenyl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid?
1-[2-[(2E)-2-[[2-(3-methoxyphenyl)phenyl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid has a molecular weight of 381.48 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2E)-2-[[2-(3-methoxyphenyl)phenyl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 71716150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).