2-amino-N'-[2-(2-ethenylphenyl)-2-iminoethyl]-N-[1-[2-(propylamino)phenyl]ethenyl]benzenecarboximidamide

C28H31N5 — CID 142127756

IUPAC2-amino-N'-[2-(2-ethenylphenyl)-2-iminoethyl]-N-[1-[2-(propylamino)phenyl]ethenyl]benzenecarboximidamide
SMILES[H]/N=C(/C/N=C(\NC(=C)c1ccccc1NCCC)c1ccccc1N)c1ccccc1C=C
InChIInChI=1S/C28H31N5/c1-4-18-31-27-17-11-9-13-22(27)20(3)33-28(24-15-8-10-16-25(24)29)32-19-26(30)23-14-7-6-12-21(23)5-2/h5-17,30-31H,2-4,18-19,29H2,1H3,(H,32,33)/b30-26-
InChIKeyYUCITPHSAKVCIT-BXVZCJGGSA-N
MW437.59 g/mol
LogP5.81
Rot. Bonds10

About 2-amino-N'-[2-(2-ethenylphenyl)-2-iminoethyl]-N-[1-[2-(propylamino)phenyl]ethenyl]benzenecarboximidamide

2-amino-N'-[2-(2-ethenylphenyl)-2-iminoethyl]-N-[1-[2-(propylamino)phenyl]ethenyl]benzenecarboximidamide (PubChem CID 142127756) has the molecular formula C28H31N5 and a molecular weight of 437.59 g/mol. Its IUPAC name is 2-amino-N'-[2-(2-ethenylphenyl)-2-iminoethyl]-N-[1-[2-(propylamino)phenyl]ethenyl]benzenecarboximidamide.

Molecular Properties

Compound Name2-amino-N'-[2-(2-ethenylphenyl)-2-iminoethyl]-N-[1-[2-(propylamino)phenyl]ethenyl]benzenecarboximidamide
PubChem CID142127756
Molecular FormulaC28H31N5
Molecular Weight437.59 g/mol
Exact Mass437.26
IUPAC Name2-amino-N'-[2-(2-ethenylphenyl)-2-iminoethyl]-N-[1-[2-(propylamino)phenyl]ethenyl]benzenecarboximidamide
SMILES[H]/N=C(/C/N=C(\NC(=C)c1ccccc1NCCC)c1ccccc1N)c1ccccc1C=C
InChIInChI=1S/C28H31N5/c1-4-18-31-27-17-11-9-13-22(27)20(3)33-28(24-15-8-10-16-25(24)29)32-19-26(30)23-14-7-6-12-21(23)5-2/h5-17,30-31H,2-4,18-19,29H2,1H3,(H,32,33)/b30-26-
InChIKeyYUCITPHSAKVCIT-BXVZCJGGSA-N
XLogP5.81
TPSA86.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.59
LogP ≤ 55.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 2-amino-N'-[2-(2-ethenylphenyl)-2-iminoethyl]-N-[1-[2-(propylamino)phenyl]ethenyl]benzenecarboximidamide?
The IUPAC name of 2-amino-N'-[2-(2-ethenylphenyl)-2-iminoethyl]-N-[1-[2-(propylamino)phenyl]ethenyl]benzenecarboximidamide (CID 142127756) is 2-amino-N'-[2-(2-ethenylphenyl)-2-iminoethyl]-N-[1-[2-(propylamino)phenyl]ethenyl]benzenecarboximidamide.
What is the SMILES notation for 2-amino-N'-[2-(2-ethenylphenyl)-2-iminoethyl]-N-[1-[2-(propylamino)phenyl]ethenyl]benzenecarboximidamide?
The canonical SMILES for 2-amino-N'-[2-(2-ethenylphenyl)-2-iminoethyl]-N-[1-[2-(propylamino)phenyl]ethenyl]benzenecarboximidamide is [H]/N=C(/C/N=C(\NC(=C)c1ccccc1NCCC)c1ccccc1N)c1ccccc1C=C.
What is the InChIKey of 2-amino-N'-[2-(2-ethenylphenyl)-2-iminoethyl]-N-[1-[2-(propylamino)phenyl]ethenyl]benzenecarboximidamide?
The InChIKey is YUCITPHSAKVCIT-BXVZCJGGSA-N. The full InChI is InChI=1S/C28H31N5/c1-4-18-31-27-17-11-9-13-22(27)20(3)33-28(24-15-8-10-16-25(24)29)32-19-26(30)23-14-7-6-12-21(23)5-2/h5-17,30-31H,2-4,18-19,29H2,1H3,(H,32,33)/b30-26-.
What are the key properties of 2-amino-N'-[2-(2-ethenylphenyl)-2-iminoethyl]-N-[1-[2-(propylamino)phenyl]ethenyl]benzenecarboximidamide?
2-amino-N'-[2-(2-ethenylphenyl)-2-iminoethyl]-N-[1-[2-(propylamino)phenyl]ethenyl]benzenecarboximidamide has a molecular weight of 437.59 g/mol, XLogP of 5.81, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N'-[2-(2-ethenylphenyl)-2-iminoethyl]-N-[1-[2-(propylamino)phenyl]ethenyl]benzenecarboximidamide is sourced from PubChem (CID 142127756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).