1-[4-[[amino-[(Z)-2-amino-2-phenylethenyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone

C19H22N4O — CID 171566765

IUPAC1-[4-[[amino-[(Z)-2-amino-2-phenylethenyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone
SMILESCC(=O)N1Cc2cccc(CN(N)/C=C(\N)c3ccccc3)c2C1
InChIInChI=1S/C19H22N4O/c1-14(24)22-10-16-8-5-9-17(18(16)12-22)11-23(21)13-19(20)15-6-3-2-4-7-15/h2-9,13H,10-12,20-21H2,1H3/b19-13-
InChIKeyJTUADSGAFIFZDS-UYRXBGFRSA-N
MW322.41 g/mol
LogP2.18
Rot. Bonds4

About 1-[4-[[amino-[(Z)-2-amino-2-phenylethenyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone

1-[4-[[amino-[(Z)-2-amino-2-phenylethenyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone (PubChem CID 171566765) has the molecular formula C19H22N4O and a molecular weight of 322.41 g/mol. Its IUPAC name is 1-[4-[[amino-[(Z)-2-amino-2-phenylethenyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[amino-[(Z)-2-amino-2-phenylethenyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone
PubChem CID171566765
Molecular FormulaC19H22N4O
Molecular Weight322.41 g/mol
Exact Mass322.18
IUPAC Name1-[4-[[amino-[(Z)-2-amino-2-phenylethenyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone
SMILESCC(=O)N1Cc2cccc(CN(N)/C=C(\N)c3ccccc3)c2C1
InChIInChI=1S/C19H22N4O/c1-14(24)22-10-16-8-5-9-17(18(16)12-22)11-23(21)13-19(20)15-6-3-2-4-7-15/h2-9,13H,10-12,20-21H2,1H3/b19-13-
InChIKeyJTUADSGAFIFZDS-UYRXBGFRSA-N
XLogP2.18
TPSA75.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[amino-[(Z)-2-amino-2-phenylethenyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone?
The IUPAC name of 1-[4-[[amino-[(Z)-2-amino-2-phenylethenyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone (CID 171566765) is 1-[4-[[amino-[(Z)-2-amino-2-phenylethenyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone.
What is the SMILES notation for 1-[4-[[amino-[(Z)-2-amino-2-phenylethenyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone?
The canonical SMILES for 1-[4-[[amino-[(Z)-2-amino-2-phenylethenyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone is CC(=O)N1Cc2cccc(CN(N)/C=C(\N)c3ccccc3)c2C1.
What is the InChIKey of 1-[4-[[amino-[(Z)-2-amino-2-phenylethenyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone?
The InChIKey is JTUADSGAFIFZDS-UYRXBGFRSA-N. The full InChI is InChI=1S/C19H22N4O/c1-14(24)22-10-16-8-5-9-17(18(16)12-22)11-23(21)13-19(20)15-6-3-2-4-7-15/h2-9,13H,10-12,20-21H2,1H3/b19-13-.
What are the key properties of 1-[4-[[amino-[(Z)-2-amino-2-phenylethenyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone?
1-[4-[[amino-[(Z)-2-amino-2-phenylethenyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone has a molecular weight of 322.41 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[amino-[(Z)-2-amino-2-phenylethenyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone is sourced from PubChem (CID 171566765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).