2-[bis[(3Z)-3-amino-3-hydroxyiminopropyl]amino]-N'-hydroxybenzenecarboximidamide

C13H21N7O3 — CID 173487868

IUPAC2-[bis[(3Z)-3-amino-3-hydroxyiminopropyl]amino]-N'-hydroxybenzenecarboximidamide
SMILESN/C(CCN(CC/C(N)=N/O)c1ccccc1/C(N)=N/O)=N\O
InChIInChI=1S/C13H21N7O3/c14-11(17-21)5-7-20(8-6-12(15)18-22)10-4-2-1-3-9(10)13(16)19-23/h1-4,21-23H,5-8H2,(H2,14,17)(H2,15,18)(H2,16,19)
InChIKeyKKSGIBPWQUIDBD-UHFFFAOYSA-N
MW323.36 g/mol
LogP-0.14
Rot. Bonds8

About 2-[bis[(3Z)-3-amino-3-hydroxyiminopropyl]amino]-N'-hydroxybenzenecarboximidamide

2-[bis[(3Z)-3-amino-3-hydroxyiminopropyl]amino]-N'-hydroxybenzenecarboximidamide (PubChem CID 173487868) has the molecular formula C13H21N7O3 and a molecular weight of 323.36 g/mol. Its IUPAC name is 2-[bis[(3Z)-3-amino-3-hydroxyiminopropyl]amino]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-[bis[(3Z)-3-amino-3-hydroxyiminopropyl]amino]-N'-hydroxybenzenecarboximidamide
PubChem CID173487868
Molecular FormulaC13H21N7O3
Molecular Weight323.36 g/mol
Exact Mass323.17
IUPAC Name2-[bis[(3Z)-3-amino-3-hydroxyiminopropyl]amino]-N'-hydroxybenzenecarboximidamide
SMILESN/C(CCN(CC/C(N)=N/O)c1ccccc1/C(N)=N/O)=N\O
InChIInChI=1S/C13H21N7O3/c14-11(17-21)5-7-20(8-6-12(15)18-22)10-4-2-1-3-9(10)13(16)19-23/h1-4,21-23H,5-8H2,(H2,14,17)(H2,15,18)(H2,16,19)
InChIKeyKKSGIBPWQUIDBD-UHFFFAOYSA-N
XLogP-0.14
TPSA179.07 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.36
LogP ≤ 5-0.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

2-[3-aminobut-3-enyl-[(3Z)-3-amino-3-hydroxyiminopropyl]amino]-N'-hydroxybenzenecarboximidamide;2-[bis(2-cyanoethyl)amino]benzonitrile
CID 172972195
2-[3-aminobut-3-enyl-(3-amino-3-hydroxyiminopropyl)amino]-N'-hydroxybenzenecarboximidamide;2-[bis(2-cyanoethyl)amino]benzonitrile
CID 123323882
2-[ethyl(propyl)amino]-N'-hydroxybenzenecarboximidamide
CID 43268814
2-[2-(dimethylamino)ethyl-methylamino]-N'-hydroxybenzenecarboximidamide
CID 55226951
N'-hydroxy-2-[methyl(pentyl)amino]benzenecarboximidamide
CID 43294941
2-[cyclopropyl(2-hydroxyethyl)amino]-N'-hydroxybenzenecarboximidamide
CID 54994907
N'-hydroxy-3-[N-(2-phenylethyl)anilino]propanimidamide
CID 43185342
2-[ethyl(propan-2-yl)amino]-N'-hydroxybenzenecarboximidamide
CID 43265830
N'-hydroxy-3-[N-(2-methoxyethyl)anilino]propanimidamide
CID 24710523
N',2-dihydroxybenzenecarboximidamide
CID 4227476
N'-hydroxy-2-[methyl(2-pyridin-4-ylethyl)amino]benzenecarboximidamide
CID 76883719
N-(3-amino-3-hydroxyiminopropyl)-N-methylquinoline-8-carboxamide
CID 76951123

Frequently Asked Questions

What is the IUPAC name of 2-[bis[(3Z)-3-amino-3-hydroxyiminopropyl]amino]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-[bis[(3Z)-3-amino-3-hydroxyiminopropyl]amino]-N'-hydroxybenzenecarboximidamide (CID 173487868) is 2-[bis[(3Z)-3-amino-3-hydroxyiminopropyl]amino]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-[bis[(3Z)-3-amino-3-hydroxyiminopropyl]amino]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-[bis[(3Z)-3-amino-3-hydroxyiminopropyl]amino]-N'-hydroxybenzenecarboximidamide is N/C(CCN(CC/C(N)=N/O)c1ccccc1/C(N)=N/O)=N\O.
What is the InChIKey of 2-[bis[(3Z)-3-amino-3-hydroxyiminopropyl]amino]-N'-hydroxybenzenecarboximidamide?
The InChIKey is KKSGIBPWQUIDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N7O3/c14-11(17-21)5-7-20(8-6-12(15)18-22)10-4-2-1-3-9(10)13(16)19-23/h1-4,21-23H,5-8H2,(H2,14,17)(H2,15,18)(H2,16,19).
What are the key properties of 2-[bis[(3Z)-3-amino-3-hydroxyiminopropyl]amino]-N'-hydroxybenzenecarboximidamide?
2-[bis[(3Z)-3-amino-3-hydroxyiminopropyl]amino]-N'-hydroxybenzenecarboximidamide has a molecular weight of 323.36 g/mol, XLogP of -0.14, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[(3Z)-3-amino-3-hydroxyiminopropyl]amino]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 173487868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).