2-[2-[2-(1-amino-1-hydroxyiminopropan-2-yl)oxyethyl-(3-amino-3-hydroxyiminopropyl)amino]ethoxy]-N'-hydroxypropanimidamide

C13H29N7O5 — CID 141238675

IUPAC2-[2-[2-(1-amino-1-hydroxyiminopropan-2-yl)oxyethyl-(3-amino-3-hydroxyiminopropyl)amino]ethoxy]-N'-hydroxypropanimidamide
SMILESCC(OCCN(CCOC(C)C(N)=NO)CCC(N)=NO)C(N)=NO
InChIInChI=1S/C13H29N7O5/c1-9(12(15)18-22)24-7-5-20(4-3-11(14)17-21)6-8-25-10(2)13(16)19-23/h9-10,21-23H,3-8H2,1-2H3,(H2,14,17)(H2,15,18)(H2,16,19)
InChIKeyPVJYSKOOQDAERQ-UHFFFAOYSA-N
MW363.42 g/mol
LogP-1.27
Rot. Bonds13

About 2-[2-[2-(1-amino-1-hydroxyiminopropan-2-yl)oxyethyl-(3-amino-3-hydroxyiminopropyl)amino]ethoxy]-N'-hydroxypropanimidamide

2-[2-[2-(1-amino-1-hydroxyiminopropan-2-yl)oxyethyl-(3-amino-3-hydroxyiminopropyl)amino]ethoxy]-N'-hydroxypropanimidamide (PubChem CID 141238675) has the molecular formula C13H29N7O5 and a molecular weight of 363.42 g/mol. Its IUPAC name is 2-[2-[2-(1-amino-1-hydroxyiminopropan-2-yl)oxyethyl-(3-amino-3-hydroxyiminopropyl)amino]ethoxy]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-[2-[2-(1-amino-1-hydroxyiminopropan-2-yl)oxyethyl-(3-amino-3-hydroxyiminopropyl)amino]ethoxy]-N'-hydroxypropanimidamide
PubChem CID141238675
Molecular FormulaC13H29N7O5
Molecular Weight363.42 g/mol
Exact Mass363.22
IUPAC Name2-[2-[2-(1-amino-1-hydroxyiminopropan-2-yl)oxyethyl-(3-amino-3-hydroxyiminopropyl)amino]ethoxy]-N'-hydroxypropanimidamide
SMILESCC(OCCN(CCOC(C)C(N)=NO)CCC(N)=NO)C(N)=NO
InChIInChI=1S/C13H29N7O5/c1-9(12(15)18-22)24-7-5-20(4-3-11(14)17-21)6-8-25-10(2)13(16)19-23/h9-10,21-23H,3-8H2,1-2H3,(H2,14,17)(H2,15,18)(H2,16,19)
InChIKeyPVJYSKOOQDAERQ-UHFFFAOYSA-N
XLogP-1.27
TPSA197.53 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.42
LogP ≤ 5-1.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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

N'-hydroxy-4-methylmorpholine-2-carboximidamide
CID 75356172
3-[2-fluoroethyl(2-methoxyethyl)amino]-N'-hydroxypropanimidamide
CID 80696187
3-[3-fluoropropyl(2-methoxyethyl)amino]-N'-hydroxypropanimidamide
CID 81106495
4-(3-fluoropropyl)-N'-hydroxymorpholine-2-carboximidamide
CID 81106502
3-[2-[(3E)-3-amino-3-hydroxyiminopropoxy]ethyl-[2-[(3Z)-3-amino-3-hydroxyiminopropoxy]ethyl]amino]-N'-hydroxypropanimidamide
CID 59557658
3-[2-[2-[(3Z)-3-amino-3-hydroxyiminopropoxy]ethyl-methylamino]ethoxy]-N'-hydroxypropanimidamide
CID 59557670
3-[bis[2-(3-amino-3-hydroxyiminopropoxy)ethyl]amino]-N'-hydroxypropanimidamide
CID 72325872
3-[2-[2-(3-amino-3-hydroxyiminopropoxy)ethyl-methylamino]ethoxy]-N'-hydroxypropanimidamide
CID 72325875
3-[2-[2-[(3Z)-3-amino-3-hydroxyiminopropoxy]ethyl-methylamino]ethoxy]-N'-hydroxypropanimidamide
CID 173475107
3-[bis[2-[(3Z)-3-amino-3-hydroxyiminopropoxy]ethyl]amino]-N'-hydroxypropanimidamide
CID 173501264
3-[bis[2-[(3Z)-3-amino-3-hydroxyiminopropoxy]ethyl]amino]-N'-hydroxypropanimidamide
CID 173547674
3-(2,6-dimethylmorpholin-4-yl)-N'-hydroxypropanimidamide
CID 24691298

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(1-amino-1-hydroxyiminopropan-2-yl)oxyethyl-(3-amino-3-hydroxyiminopropyl)amino]ethoxy]-N'-hydroxypropanimidamide?
The IUPAC name of 2-[2-[2-(1-amino-1-hydroxyiminopropan-2-yl)oxyethyl-(3-amino-3-hydroxyiminopropyl)amino]ethoxy]-N'-hydroxypropanimidamide (CID 141238675) is 2-[2-[2-(1-amino-1-hydroxyiminopropan-2-yl)oxyethyl-(3-amino-3-hydroxyiminopropyl)amino]ethoxy]-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-[2-[2-(1-amino-1-hydroxyiminopropan-2-yl)oxyethyl-(3-amino-3-hydroxyiminopropyl)amino]ethoxy]-N'-hydroxypropanimidamide?
The canonical SMILES for 2-[2-[2-(1-amino-1-hydroxyiminopropan-2-yl)oxyethyl-(3-amino-3-hydroxyiminopropyl)amino]ethoxy]-N'-hydroxypropanimidamide is CC(OCCN(CCOC(C)C(N)=NO)CCC(N)=NO)C(N)=NO.
What is the InChIKey of 2-[2-[2-(1-amino-1-hydroxyiminopropan-2-yl)oxyethyl-(3-amino-3-hydroxyiminopropyl)amino]ethoxy]-N'-hydroxypropanimidamide?
The InChIKey is PVJYSKOOQDAERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N7O5/c1-9(12(15)18-22)24-7-5-20(4-3-11(14)17-21)6-8-25-10(2)13(16)19-23/h9-10,21-23H,3-8H2,1-2H3,(H2,14,17)(H2,15,18)(H2,16,19).
What are the key properties of 2-[2-[2-(1-amino-1-hydroxyiminopropan-2-yl)oxyethyl-(3-amino-3-hydroxyiminopropyl)amino]ethoxy]-N'-hydroxypropanimidamide?
2-[2-[2-(1-amino-1-hydroxyiminopropan-2-yl)oxyethyl-(3-amino-3-hydroxyiminopropyl)amino]ethoxy]-N'-hydroxypropanimidamide has a molecular weight of 363.42 g/mol, XLogP of -1.27, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(1-amino-1-hydroxyiminopropan-2-yl)oxyethyl-(3-amino-3-hydroxyiminopropyl)amino]ethoxy]-N'-hydroxypropanimidamide is sourced from PubChem (CID 141238675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).