4-[[amino-[(Z)-2-amino-2-(3-aminoisoquinolin-4-yl)ethenyl]amino]methyl]-N'-hydroxybenzenecarboximidamide;ethane

C21H27N7O — CID 145004991

IUPAC4-[[amino-[(Z)-2-amino-2-(3-aminoisoquinolin-4-yl)ethenyl]amino]methyl]-N'-hydroxybenzenecarboximidamide;ethane
SMILESCC.N/C(=C\N(N)Cc1ccc(/C(N)=N\O)cc1)c1c(N)ncc2ccccc12
InChIInChI=1S/C19H21N7O.C2H6/c20-16(17-15-4-2-1-3-14(15)9-24-19(17)22)11-26(23)10-12-5-7-13(8-6-12)18(21)25-27;1-2/h1-9,11,27H,10,20,23H2,(H2,21,25)(H2,22,24);1-2H3/b16-11-;
InChIKeyDSANZWHWZPVNAR-MWVRIADDSA-N
MW393.50 g/mol
LogP2.57
Rot. Bonds5

About 4-[[amino-[(Z)-2-amino-2-(3-aminoisoquinolin-4-yl)ethenyl]amino]methyl]-N'-hydroxybenzenecarboximidamide;ethane

4-[[amino-[(Z)-2-amino-2-(3-aminoisoquinolin-4-yl)ethenyl]amino]methyl]-N'-hydroxybenzenecarboximidamide;ethane (PubChem CID 145004991) has the molecular formula C21H27N7O and a molecular weight of 393.50 g/mol. Its IUPAC name is 4-[[amino-[(Z)-2-amino-2-(3-aminoisoquinolin-4-yl)ethenyl]amino]methyl]-N'-hydroxybenzenecarboximidamide;ethane.

Molecular Properties

Compound Name4-[[amino-[(Z)-2-amino-2-(3-aminoisoquinolin-4-yl)ethenyl]amino]methyl]-N'-hydroxybenzenecarboximidamide;ethane
PubChem CID145004991
Molecular FormulaC21H27N7O
Molecular Weight393.50 g/mol
Exact Mass393.23
IUPAC Name4-[[amino-[(Z)-2-amino-2-(3-aminoisoquinolin-4-yl)ethenyl]amino]methyl]-N'-hydroxybenzenecarboximidamide;ethane
SMILESCC.N/C(=C\N(N)Cc1ccc(/C(N)=N\O)cc1)c1c(N)ncc2ccccc12
InChIInChI=1S/C19H21N7O.C2H6/c20-16(17-15-4-2-1-3-14(15)9-24-19(17)22)11-26(23)10-12-5-7-13(8-6-12)18(21)25-27;1-2/h1-9,11,27H,10,20,23H2,(H2,21,25)(H2,22,24);1-2H3/b16-11-;
InChIKeyDSANZWHWZPVNAR-MWVRIADDSA-N
XLogP2.57
TPSA152.80 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 52.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-(3-aminoisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide
CID 118687647
4-[[(2-aminoquinolin-4-yl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 154039588
4-[[ethyl(methyl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 43263456
N'-hydroxy-4-[[methyl-(4-methylcyclohexyl)amino]methyl]benzenecarboximidamide
CID 76904120
4-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 54999768
4-[1-(1-aminoisoquinolin-4-yl)pyrazol-4-yl]-N'-hydroxybenzenecarboximidamide
CID 134276641
4-[4-(1-aminoisoquinolin-4-yl)triazol-1-yl]-N'-hydroxybenzenecarboximidamide
CID 137305806
4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide;methanethiol
CID 161267017
4-[(N-ethyl-2-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 76931366
N'-hydroxy-4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]benzenecarboximidamide
CID 112660110
4-(bromomethyl)isoquinolin-3-amine
CID 155026311
4-(anilinomethyl)-N'-hydroxybenzenecarboximidamide
CID 77025269

Frequently Asked Questions

What is the IUPAC name of 4-[[amino-[(Z)-2-amino-2-(3-aminoisoquinolin-4-yl)ethenyl]amino]methyl]-N'-hydroxybenzenecarboximidamide;ethane?
The IUPAC name of 4-[[amino-[(Z)-2-amino-2-(3-aminoisoquinolin-4-yl)ethenyl]amino]methyl]-N'-hydroxybenzenecarboximidamide;ethane (CID 145004991) is 4-[[amino-[(Z)-2-amino-2-(3-aminoisoquinolin-4-yl)ethenyl]amino]methyl]-N'-hydroxybenzenecarboximidamide;ethane.
What is the SMILES notation for 4-[[amino-[(Z)-2-amino-2-(3-aminoisoquinolin-4-yl)ethenyl]amino]methyl]-N'-hydroxybenzenecarboximidamide;ethane?
The canonical SMILES for 4-[[amino-[(Z)-2-amino-2-(3-aminoisoquinolin-4-yl)ethenyl]amino]methyl]-N'-hydroxybenzenecarboximidamide;ethane is CC.N/C(=C\N(N)Cc1ccc(/C(N)=N\O)cc1)c1c(N)ncc2ccccc12.
What is the InChIKey of 4-[[amino-[(Z)-2-amino-2-(3-aminoisoquinolin-4-yl)ethenyl]amino]methyl]-N'-hydroxybenzenecarboximidamide;ethane?
The InChIKey is DSANZWHWZPVNAR-MWVRIADDSA-N. The full InChI is InChI=1S/C19H21N7O.C2H6/c20-16(17-15-4-2-1-3-14(15)9-24-19(17)22)11-26(23)10-12-5-7-13(8-6-12)18(21)25-27;1-2/h1-9,11,27H,10,20,23H2,(H2,21,25)(H2,22,24);1-2H3/b16-11-;.
What are the key properties of 4-[[amino-[(Z)-2-amino-2-(3-aminoisoquinolin-4-yl)ethenyl]amino]methyl]-N'-hydroxybenzenecarboximidamide;ethane?
4-[[amino-[(Z)-2-amino-2-(3-aminoisoquinolin-4-yl)ethenyl]amino]methyl]-N'-hydroxybenzenecarboximidamide;ethane has a molecular weight of 393.50 g/mol, XLogP of 2.57, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[amino-[(Z)-2-amino-2-(3-aminoisoquinolin-4-yl)ethenyl]amino]methyl]-N'-hydroxybenzenecarboximidamide;ethane is sourced from PubChem (CID 145004991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).