2-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-methylpentanoic acid;ethane;4-(2-fluoro-4-methylphenyl)-N-methylcyclohex-3-en-1-amine

C24H42FN5O2 — CID 144957840

IUPAC2-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-methylpentanoic acid;ethane;4-(2-fluoro-4-methylphenyl)-N-methylcyclohex-3-en-1-amine
SMILESCC.CC(C)CC(C/C(N)=N/NN)C(=O)O.CNC1CC=C(c2ccc(C)cc2F)CC1
InChIInChI=1S/C14H18FN.C8H18N4O2.C2H6/c1-10-3-8-13(14(15)9-10)11-4-6-12(16-2)7-5-11;1-5(2)3-6(8(13)14)4-7(9)11-12-10;1-2/h3-4,8-9,12,16H,5-7H2,1-2H3;5-6,12H,3-4,10H2,1-2H3,(H2,9,11)(H,13,14);1-2H3
InChIKeyGPMRQCHKCJHSQC-UHFFFAOYSA-N
MW451.63 g/mol
LogP4.17
Rot. Bonds8

About 2-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-methylpentanoic acid;ethane;4-(2-fluoro-4-methylphenyl)-N-methylcyclohex-3-en-1-amine

2-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-methylpentanoic acid;ethane;4-(2-fluoro-4-methylphenyl)-N-methylcyclohex-3-en-1-amine (PubChem CID 144957840) has the molecular formula C24H42FN5O2 and a molecular weight of 451.63 g/mol. Its IUPAC name is 2-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-methylpentanoic acid;ethane;4-(2-fluoro-4-methylphenyl)-N-methylcyclohex-3-en-1-amine.

Molecular Properties

Compound Name2-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-methylpentanoic acid;ethane;4-(2-fluoro-4-methylphenyl)-N-methylcyclohex-3-en-1-amine
PubChem CID144957840
Molecular FormulaC24H42FN5O2
Molecular Weight451.63 g/mol
Exact Mass451.33
IUPAC Name2-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-methylpentanoic acid;ethane;4-(2-fluoro-4-methylphenyl)-N-methylcyclohex-3-en-1-amine
SMILESCC.CC(C)CC(C/C(N)=N/NN)C(=O)O.CNC1CC=C(c2ccc(C)cc2F)CC1
InChIInChI=1S/C14H18FN.C8H18N4O2.C2H6/c1-10-3-8-13(14(15)9-10)11-4-6-12(16-2)7-5-11;1-5(2)3-6(8(13)14)4-7(9)11-12-10;1-2/h3-4,8-9,12,16H,5-7H2,1-2H3;5-6,12H,3-4,10H2,1-2H3,(H2,9,11)(H,13,14);1-2H3
InChIKeyGPMRQCHKCJHSQC-UHFFFAOYSA-N
XLogP4.17
TPSA125.76 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.63
LogP ≤ 54.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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'}

Analyze 2-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-methylpentanoic acid;ethane;4-(2-fluoro-4-methylphenyl)-N-methylcyclohex-3-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-methylpentanoic acid;ethane;4-(2-fluoro-4-methylphenyl)-N-methylcyclohex-3-en-1-amine?
The IUPAC name of 2-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-methylpentanoic acid;ethane;4-(2-fluoro-4-methylphenyl)-N-methylcyclohex-3-en-1-amine (CID 144957840) is 2-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-methylpentanoic acid;ethane;4-(2-fluoro-4-methylphenyl)-N-methylcyclohex-3-en-1-amine.
What is the SMILES notation for 2-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-methylpentanoic acid;ethane;4-(2-fluoro-4-methylphenyl)-N-methylcyclohex-3-en-1-amine?
The canonical SMILES for 2-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-methylpentanoic acid;ethane;4-(2-fluoro-4-methylphenyl)-N-methylcyclohex-3-en-1-amine is CC.CC(C)CC(C/C(N)=N/NN)C(=O)O.CNC1CC=C(c2ccc(C)cc2F)CC1.
What is the InChIKey of 2-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-methylpentanoic acid;ethane;4-(2-fluoro-4-methylphenyl)-N-methylcyclohex-3-en-1-amine?
The InChIKey is GPMRQCHKCJHSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN.C8H18N4O2.C2H6/c1-10-3-8-13(14(15)9-10)11-4-6-12(16-2)7-5-11;1-5(2)3-6(8(13)14)4-7(9)11-12-10;1-2/h3-4,8-9,12,16H,5-7H2,1-2H3;5-6,12H,3-4,10H2,1-2H3,(H2,9,11)(H,13,14);1-2H3.
What are the key properties of 2-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-methylpentanoic acid;ethane;4-(2-fluoro-4-methylphenyl)-N-methylcyclohex-3-en-1-amine?
2-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-methylpentanoic acid;ethane;4-(2-fluoro-4-methylphenyl)-N-methylcyclohex-3-en-1-amine has a molecular weight of 451.63 g/mol, XLogP of 4.17, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-methylpentanoic acid;ethane;4-(2-fluoro-4-methylphenyl)-N-methylcyclohex-3-en-1-amine is sourced from PubChem (CID 144957840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).