2-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-methylpentanoic acid;ethane;4-(4-methylphenyl)piperidine

C22H40N4O2 — CID 144957512

IUPAC2-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-methylpentanoic acid;ethane;4-(4-methylphenyl)piperidine
SMILESCC.CC(C)CC(C/C(N)=N/N)C(=O)O.Cc1ccc(C2CCNCC2)cc1
InChIInChI=1S/C12H17N.C8H17N3O2.C2H6/c1-10-2-4-11(5-3-10)12-6-8-13-9-7-12;1-5(2)3-6(8(12)13)4-7(9)11-10;1-2/h2-5,12-13H,6-9H2,1H3;5-6H,3-4,10H2,1-2H3,(H2,9,11)(H,12,13);1-2H3
InChIKeyRDCZREACYOPQBX-UHFFFAOYSA-N
MW392.59 g/mol
LogP3.84
Rot. Bonds6

About 2-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-methylpentanoic acid;ethane;4-(4-methylphenyl)piperidine

2-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-methylpentanoic acid;ethane;4-(4-methylphenyl)piperidine (PubChem CID 144957512) has the molecular formula C22H40N4O2 and a molecular weight of 392.59 g/mol. Its IUPAC name is 2-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-methylpentanoic acid;ethane;4-(4-methylphenyl)piperidine.

Molecular Properties

Compound Name2-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-methylpentanoic acid;ethane;4-(4-methylphenyl)piperidine
PubChem CID144957512
Molecular FormulaC22H40N4O2
Molecular Weight392.59 g/mol
Exact Mass392.32
IUPAC Name2-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-methylpentanoic acid;ethane;4-(4-methylphenyl)piperidine
SMILESCC.CC(C)CC(C/C(N)=N/N)C(=O)O.Cc1ccc(C2CCNCC2)cc1
InChIInChI=1S/C12H17N.C8H17N3O2.C2H6/c1-10-2-4-11(5-3-10)12-6-8-13-9-7-12;1-5(2)3-6(8(12)13)4-7(9)11-10;1-2/h2-5,12-13H,6-9H2,1H3;5-6H,3-4,10H2,1-2H3,(H2,9,11)(H,12,13);1-2H3
InChIKeyRDCZREACYOPQBX-UHFFFAOYSA-N
XLogP3.84
TPSA113.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.59
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 2-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-methylpentanoic acid;ethane;4-(4-methylphenyl)piperidine?
The IUPAC name of 2-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-methylpentanoic acid;ethane;4-(4-methylphenyl)piperidine (CID 144957512) is 2-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-methylpentanoic acid;ethane;4-(4-methylphenyl)piperidine.
What is the SMILES notation for 2-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-methylpentanoic acid;ethane;4-(4-methylphenyl)piperidine?
The canonical SMILES for 2-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-methylpentanoic acid;ethane;4-(4-methylphenyl)piperidine is CC.CC(C)CC(C/C(N)=N/N)C(=O)O.Cc1ccc(C2CCNCC2)cc1.
What is the InChIKey of 2-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-methylpentanoic acid;ethane;4-(4-methylphenyl)piperidine?
The InChIKey is RDCZREACYOPQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N.C8H17N3O2.C2H6/c1-10-2-4-11(5-3-10)12-6-8-13-9-7-12;1-5(2)3-6(8(12)13)4-7(9)11-10;1-2/h2-5,12-13H,6-9H2,1H3;5-6H,3-4,10H2,1-2H3,(H2,9,11)(H,12,13);1-2H3.
What are the key properties of 2-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-methylpentanoic acid;ethane;4-(4-methylphenyl)piperidine?
2-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-methylpentanoic acid;ethane;4-(4-methylphenyl)piperidine has a molecular weight of 392.59 g/mol, XLogP of 3.84, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-methylpentanoic acid;ethane;4-(4-methylphenyl)piperidine is sourced from PubChem (CID 144957512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).