N'-[(E,3Z)-1-amino-3-(6-aminocyclohexa-2,4-dien-1-ylidene)but-1-en-2-yl]-2-(methylamino)ethanimidamide

C13H21N5 — CID 138461714

IUPACN'-[(E,3Z)-1-amino-3-(6-aminocyclohexa-2,4-dien-1-ylidene)but-1-en-2-yl]-2-(methylamino)ethanimidamide
SMILESCNC/C(N)=N\C(=C\N)\C(C)=C1\C=CC=CC1N
InChIInChI=1S/C13H21N5/c1-9(10-5-3-4-6-11(10)15)12(7-14)18-13(16)8-17-2/h3-7,11,17H,8,14-15H2,1-2H3,(H2,16,18)/b10-9-,12-7+
InChIKeyVDVXVYUQRSVYBE-ZFNKZLGSSA-N
MW247.35 g/mol
LogP0.13
Rot. Bonds4

About N'-[(E,3Z)-1-amino-3-(6-aminocyclohexa-2,4-dien-1-ylidene)but-1-en-2-yl]-2-(methylamino)ethanimidamide

N'-[(E,3Z)-1-amino-3-(6-aminocyclohexa-2,4-dien-1-ylidene)but-1-en-2-yl]-2-(methylamino)ethanimidamide (PubChem CID 138461714) has the molecular formula C13H21N5 and a molecular weight of 247.35 g/mol. Its IUPAC name is N'-[(E,3Z)-1-amino-3-(6-aminocyclohexa-2,4-dien-1-ylidene)but-1-en-2-yl]-2-(methylamino)ethanimidamide.

Molecular Properties

Compound NameN'-[(E,3Z)-1-amino-3-(6-aminocyclohexa-2,4-dien-1-ylidene)but-1-en-2-yl]-2-(methylamino)ethanimidamide
PubChem CID138461714
Molecular FormulaC13H21N5
Molecular Weight247.35 g/mol
Exact Mass247.18
IUPAC NameN'-[(E,3Z)-1-amino-3-(6-aminocyclohexa-2,4-dien-1-ylidene)but-1-en-2-yl]-2-(methylamino)ethanimidamide
SMILESCNC/C(N)=N\C(=C\N)\C(C)=C1\C=CC=CC1N
InChIInChI=1S/C13H21N5/c1-9(10-5-3-4-6-11(10)15)12(7-14)18-13(16)8-17-2/h3-7,11,17H,8,14-15H2,1-2H3,(H2,16,18)/b10-9-,12-7+
InChIKeyVDVXVYUQRSVYBE-ZFNKZLGSSA-N
XLogP0.13
TPSA102.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.35
LogP ≤ 50.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(E,3Z)-1-amino-3-(6-aminocyclohexa-2,4-dien-1-ylidene)but-1-en-2-yl]-2-(methylamino)ethanimidamide?
The IUPAC name of N'-[(E,3Z)-1-amino-3-(6-aminocyclohexa-2,4-dien-1-ylidene)but-1-en-2-yl]-2-(methylamino)ethanimidamide (CID 138461714) is N'-[(E,3Z)-1-amino-3-(6-aminocyclohexa-2,4-dien-1-ylidene)but-1-en-2-yl]-2-(methylamino)ethanimidamide.
What is the SMILES notation for N'-[(E,3Z)-1-amino-3-(6-aminocyclohexa-2,4-dien-1-ylidene)but-1-en-2-yl]-2-(methylamino)ethanimidamide?
The canonical SMILES for N'-[(E,3Z)-1-amino-3-(6-aminocyclohexa-2,4-dien-1-ylidene)but-1-en-2-yl]-2-(methylamino)ethanimidamide is CNC/C(N)=N\C(=C\N)\C(C)=C1\C=CC=CC1N.
What is the InChIKey of N'-[(E,3Z)-1-amino-3-(6-aminocyclohexa-2,4-dien-1-ylidene)but-1-en-2-yl]-2-(methylamino)ethanimidamide?
The InChIKey is VDVXVYUQRSVYBE-ZFNKZLGSSA-N. The full InChI is InChI=1S/C13H21N5/c1-9(10-5-3-4-6-11(10)15)12(7-14)18-13(16)8-17-2/h3-7,11,17H,8,14-15H2,1-2H3,(H2,16,18)/b10-9-,12-7+.
What are the key properties of N'-[(E,3Z)-1-amino-3-(6-aminocyclohexa-2,4-dien-1-ylidene)but-1-en-2-yl]-2-(methylamino)ethanimidamide?
N'-[(E,3Z)-1-amino-3-(6-aminocyclohexa-2,4-dien-1-ylidene)but-1-en-2-yl]-2-(methylamino)ethanimidamide has a molecular weight of 247.35 g/mol, XLogP of 0.13, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E,3Z)-1-amino-3-(6-aminocyclohexa-2,4-dien-1-ylidene)but-1-en-2-yl]-2-(methylamino)ethanimidamide is sourced from PubChem (CID 138461714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).