N-[(Z)-4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]but-1-enyl]-N'-methylcarbamimidoyl chloride

C9H16ClN5 — CID 167297689

IUPACN-[(Z)-4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]but-1-enyl]-N'-methylcarbamimidoyl chloride
SMILES[H]/N=C/C(=C\N)NCC/C=C\N/C(Cl)=N/C
InChIInChI=1S/C9H16ClN5/c1-13-9(10)15-5-3-2-4-14-8(6-11)7-12/h3,5-7,11,14H,2,4,12H2,1H3,(H,13,15)/b5-3-,8-7+,11-6+
InChIKeyLZNDMMVTRAANCW-GWZUFSFUSA-N
MW229.72 g/mol
LogP0.74
Rot. Bonds6

About N-[(Z)-4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]but-1-enyl]-N'-methylcarbamimidoyl chloride

N-[(Z)-4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]but-1-enyl]-N'-methylcarbamimidoyl chloride (PubChem CID 167297689) has the molecular formula C9H16ClN5 and a molecular weight of 229.72 g/mol. Its IUPAC name is N-[(Z)-4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]but-1-enyl]-N'-methylcarbamimidoyl chloride.

Molecular Properties

Compound NameN-[(Z)-4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]but-1-enyl]-N'-methylcarbamimidoyl chloride
PubChem CID167297689
Molecular FormulaC9H16ClN5
Molecular Weight229.72 g/mol
Exact Mass229.11
IUPAC NameN-[(Z)-4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]but-1-enyl]-N'-methylcarbamimidoyl chloride
SMILES[H]/N=C/C(=C\N)NCC/C=C\N/C(Cl)=N/C
InChIInChI=1S/C9H16ClN5/c1-13-9(10)15-5-3-2-4-14-8(6-11)7-12/h3,5-7,11,14H,2,4,12H2,1H3,(H,13,15)/b5-3-,8-7+,11-6+
InChIKeyLZNDMMVTRAANCW-GWZUFSFUSA-N
XLogP0.74
TPSA86.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.72
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]but-1-enyl]-N'-methylcarbamimidoyl chloride?
The IUPAC name of N-[(Z)-4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]but-1-enyl]-N'-methylcarbamimidoyl chloride (CID 167297689) is N-[(Z)-4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]but-1-enyl]-N'-methylcarbamimidoyl chloride.
What is the SMILES notation for N-[(Z)-4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]but-1-enyl]-N'-methylcarbamimidoyl chloride?
The canonical SMILES for N-[(Z)-4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]but-1-enyl]-N'-methylcarbamimidoyl chloride is [H]/N=C/C(=C\N)NCC/C=C\N/C(Cl)=N/C.
What is the InChIKey of N-[(Z)-4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]but-1-enyl]-N'-methylcarbamimidoyl chloride?
The InChIKey is LZNDMMVTRAANCW-GWZUFSFUSA-N. The full InChI is InChI=1S/C9H16ClN5/c1-13-9(10)15-5-3-2-4-14-8(6-11)7-12/h3,5-7,11,14H,2,4,12H2,1H3,(H,13,15)/b5-3-,8-7+,11-6+.
What are the key properties of N-[(Z)-4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]but-1-enyl]-N'-methylcarbamimidoyl chloride?
N-[(Z)-4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]but-1-enyl]-N'-methylcarbamimidoyl chloride has a molecular weight of 229.72 g/mol, XLogP of 0.74, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]but-1-enyl]-N'-methylcarbamimidoyl chloride is sourced from PubChem (CID 167297689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).