(Z)-2-amino-3-[(1S)-2-oxocyclohexanecarbonyl]hex-2-enimidamide

C13H21N3O2 — CID 172612859

IUPAC(Z)-2-amino-3-[(1S)-2-oxocyclohexanecarbonyl]hex-2-enimidamide
SMILES[H]/N=C(N)/C(N)=C(\CCC)C(=O)[C@H]1CCCCC1=O
InChIInChI=1S/C13H21N3O2/c1-2-5-9(11(14)13(15)16)12(18)8-6-3-4-7-10(8)17/h8H,2-7,14H2,1H3,(H3,15,16)/b11-9-/t8-/m0/s1
InChIKeyQJGXFNDHDJFVSV-HXFLENJLSA-N
MW251.33 g/mol
LogP1.26
Rot. Bonds5

About (Z)-2-amino-3-[(1S)-2-oxocyclohexanecarbonyl]hex-2-enimidamide

(Z)-2-amino-3-[(1S)-2-oxocyclohexanecarbonyl]hex-2-enimidamide (PubChem CID 172612859) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is (Z)-2-amino-3-[(1S)-2-oxocyclohexanecarbonyl]hex-2-enimidamide.

Molecular Properties

Compound Name(Z)-2-amino-3-[(1S)-2-oxocyclohexanecarbonyl]hex-2-enimidamide
PubChem CID172612859
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name(Z)-2-amino-3-[(1S)-2-oxocyclohexanecarbonyl]hex-2-enimidamide
SMILES[H]/N=C(N)/C(N)=C(\CCC)C(=O)[C@H]1CCCCC1=O
InChIInChI=1S/C13H21N3O2/c1-2-5-9(11(14)13(15)16)12(18)8-6-3-4-7-10(8)17/h8H,2-7,14H2,1H3,(H3,15,16)/b11-9-/t8-/m0/s1
InChIKeyQJGXFNDHDJFVSV-HXFLENJLSA-N
XLogP1.26
TPSA110.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-2-amino-3-[(1S)-2-oxocyclohexanecarbonyl]hex-2-enimidamide 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 (Z)-2-amino-3-[(1S)-2-oxocyclohexanecarbonyl]hex-2-enimidamide?
The IUPAC name of (Z)-2-amino-3-[(1S)-2-oxocyclohexanecarbonyl]hex-2-enimidamide (CID 172612859) is (Z)-2-amino-3-[(1S)-2-oxocyclohexanecarbonyl]hex-2-enimidamide.
What is the SMILES notation for (Z)-2-amino-3-[(1S)-2-oxocyclohexanecarbonyl]hex-2-enimidamide?
The canonical SMILES for (Z)-2-amino-3-[(1S)-2-oxocyclohexanecarbonyl]hex-2-enimidamide is [H]/N=C(N)/C(N)=C(\CCC)C(=O)[C@H]1CCCCC1=O.
What is the InChIKey of (Z)-2-amino-3-[(1S)-2-oxocyclohexanecarbonyl]hex-2-enimidamide?
The InChIKey is QJGXFNDHDJFVSV-HXFLENJLSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-2-5-9(11(14)13(15)16)12(18)8-6-3-4-7-10(8)17/h8H,2-7,14H2,1H3,(H3,15,16)/b11-9-/t8-/m0/s1.
What are the key properties of (Z)-2-amino-3-[(1S)-2-oxocyclohexanecarbonyl]hex-2-enimidamide?
(Z)-2-amino-3-[(1S)-2-oxocyclohexanecarbonyl]hex-2-enimidamide has a molecular weight of 251.33 g/mol, XLogP of 1.26, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-[(1S)-2-oxocyclohexanecarbonyl]hex-2-enimidamide is sourced from PubChem (CID 172612859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).