3-[2-[(3E)-3-amino-3-hydroxyiminopropoxy]ethyl-[2-[(3Z)-3-amino-3-hydroxyiminopropoxy]ethyl]amino]-N'-hydroxypropanimidamide;3-[bis[2-(2-cyanoethoxy)ethyl]amino]propanenitrile

C26H49N11O7 — CID 172960201

IUPAC3-[2-[(3E)-3-amino-3-hydroxyiminopropoxy]ethyl-[2-[(3Z)-3-amino-3-hydroxyiminopropoxy]ethyl]amino]-N'-hydroxypropanimidamide;3-[bis[2-(2-cyanoethoxy)ethyl]amino]propanenitrile
SMILESN#CCCOCCN(CCC#N)CCOCCC#N.N/C(CCOCCN(CCOCC/C(N)=N\O)CC/C(N)=N/O)=N\O
InChIInChI=1S/C13H29N7O5.C13H20N4O2/c14-11(17-21)1-4-20(5-9-24-7-2-12(15)18-22)6-10-25-8-3-13(16)19-23;14-4-1-7-17(8-12-18-10-2-5-15)9-13-19-11-3-6-16/h21-23H,1-10H2,(H2,14,17)(H2,15,18)(H2,16,19);1-3,7-13H2
InChIKeyAHTZDLRRYJKNSB-UHFFFAOYSA-N
MW627.75 g/mol
LogP-0.21
Rot. Bonds27

About 3-[2-[(3E)-3-amino-3-hydroxyiminopropoxy]ethyl-[2-[(3Z)-3-amino-3-hydroxyiminopropoxy]ethyl]amino]-N'-hydroxypropanimidamide;3-[bis[2-(2-cyanoethoxy)ethyl]amino]propanenitrile

3-[2-[(3E)-3-amino-3-hydroxyiminopropoxy]ethyl-[2-[(3Z)-3-amino-3-hydroxyiminopropoxy]ethyl]amino]-N'-hydroxypropanimidamide;3-[bis[2-(2-cyanoethoxy)ethyl]amino]propanenitrile (PubChem CID 172960201) has the molecular formula C26H49N11O7 and a molecular weight of 627.75 g/mol. Its IUPAC name is 3-[2-[(3E)-3-amino-3-hydroxyiminopropoxy]ethyl-[2-[(3Z)-3-amino-3-hydroxyiminopropoxy]ethyl]amino]-N'-hydroxypropanimidamide;3-[bis[2-(2-cyanoethoxy)ethyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[2-[(3E)-3-amino-3-hydroxyiminopropoxy]ethyl-[2-[(3Z)-3-amino-3-hydroxyiminopropoxy]ethyl]amino]-N'-hydroxypropanimidamide;3-[bis[2-(2-cyanoethoxy)ethyl]amino]propanenitrile
PubChem CID172960201
Molecular FormulaC26H49N11O7
Molecular Weight627.75 g/mol
Exact Mass627.38
IUPAC Name3-[2-[(3E)-3-amino-3-hydroxyiminopropoxy]ethyl-[2-[(3Z)-3-amino-3-hydroxyiminopropoxy]ethyl]amino]-N'-hydroxypropanimidamide;3-[bis[2-(2-cyanoethoxy)ethyl]amino]propanenitrile
SMILESN#CCCOCCN(CCC#N)CCOCCC#N.N/C(CCOCCN(CCOCC/C(N)=N\O)CC/C(N)=N/O)=N\O
InChIInChI=1S/C13H29N7O5.C13H20N4O2/c14-11(17-21)1-4-20(5-9-24-7-2-12(15)18-22)6-10-25-8-3-13(16)19-23;14-4-1-7-17(8-12-18-10-2-5-15)9-13-19-11-3-6-16/h21-23H,1-10H2,(H2,14,17)(H2,15,18)(H2,16,19);1-3,7-13H2
InChIKeyAHTZDLRRYJKNSB-UHFFFAOYSA-N
XLogP-0.21
TPSA290.60 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds27
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500627.75
LogP ≤ 5-0.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

3-[bis[2-(2-cyanoethoxy)ethyl]amino]propanamide
CID 71413889
3-[2-[[(3Z)-3-amino-3-hydroxyiminopropoxy]methyl]-3-(2-cyanoethoxy)-2-(2-cyanoethoxymethyl)propoxy]propanimidamide
CID 143800276
3-[2-[(3Z)-3-amino-3-hydroxyiminopropoxy]ethoxy]-N'-hydroxypropanimidamide
CID 59557674
3-[3-[3-[3-[3-[3-[bis[3-[3-[bis[3-(2-cyanoethoxy)propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-[3-[bis[3-(2-cyanoethoxy)propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-(2-cyanoethoxy)propyl]amino]propoxy]propanenitrile
CID 11320859
3-[3-(3-amino-3-hydroxyiminopropoxy)-2,2-bis[(3-amino-3-hydroxyiminopropoxy)methyl]propoxy]-N'-hydroxypropanimidamide
CID 76587956
N'-hydroxy-3-[2-methoxyethyl(2-methylsulfanylethyl)amino]propanimidamide
CID 104863502
3-[2-acetyloxyethyl(2-cyanoethyl)amino]propanoic acid
CID 140529555
3-[2-[2-[2-[2-(2-cyanoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanenitrile
CID 13446505
N'-hydroxy-3-[2-methoxyethyl(2-propan-2-ylsulfonylethyl)amino]propanimidamide
CID 106725354
N'-hydroxy-3-[2-methoxyethyl(2-methylsulfonylethyl)amino]propanimidamide
CID 76993993
N'-hydroxy-2-[2-(3-methylbutoxy)ethyl-propylamino]ethanimidamide
CID 76927622
2-[2-butoxyethyl(propyl)amino]-N'-hydroxyethanimidamide
CID 76927576

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3E)-3-amino-3-hydroxyiminopropoxy]ethyl-[2-[(3Z)-3-amino-3-hydroxyiminopropoxy]ethyl]amino]-N'-hydroxypropanimidamide;3-[bis[2-(2-cyanoethoxy)ethyl]amino]propanenitrile?
The IUPAC name of 3-[2-[(3E)-3-amino-3-hydroxyiminopropoxy]ethyl-[2-[(3Z)-3-amino-3-hydroxyiminopropoxy]ethyl]amino]-N'-hydroxypropanimidamide;3-[bis[2-(2-cyanoethoxy)ethyl]amino]propanenitrile (CID 172960201) is 3-[2-[(3E)-3-amino-3-hydroxyiminopropoxy]ethyl-[2-[(3Z)-3-amino-3-hydroxyiminopropoxy]ethyl]amino]-N'-hydroxypropanimidamide;3-[bis[2-(2-cyanoethoxy)ethyl]amino]propanenitrile.
What is the SMILES notation for 3-[2-[(3E)-3-amino-3-hydroxyiminopropoxy]ethyl-[2-[(3Z)-3-amino-3-hydroxyiminopropoxy]ethyl]amino]-N'-hydroxypropanimidamide;3-[bis[2-(2-cyanoethoxy)ethyl]amino]propanenitrile?
The canonical SMILES for 3-[2-[(3E)-3-amino-3-hydroxyiminopropoxy]ethyl-[2-[(3Z)-3-amino-3-hydroxyiminopropoxy]ethyl]amino]-N'-hydroxypropanimidamide;3-[bis[2-(2-cyanoethoxy)ethyl]amino]propanenitrile is N#CCCOCCN(CCC#N)CCOCCC#N.N/C(CCOCCN(CCOCC/C(N)=N\O)CC/C(N)=N/O)=N\O.
What is the InChIKey of 3-[2-[(3E)-3-amino-3-hydroxyiminopropoxy]ethyl-[2-[(3Z)-3-amino-3-hydroxyiminopropoxy]ethyl]amino]-N'-hydroxypropanimidamide;3-[bis[2-(2-cyanoethoxy)ethyl]amino]propanenitrile?
The InChIKey is AHTZDLRRYJKNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N7O5.C13H20N4O2/c14-11(17-21)1-4-20(5-9-24-7-2-12(15)18-22)6-10-25-8-3-13(16)19-23;14-4-1-7-17(8-12-18-10-2-5-15)9-13-19-11-3-6-16/h21-23H,1-10H2,(H2,14,17)(H2,15,18)(H2,16,19);1-3,7-13H2.
What are the key properties of 3-[2-[(3E)-3-amino-3-hydroxyiminopropoxy]ethyl-[2-[(3Z)-3-amino-3-hydroxyiminopropoxy]ethyl]amino]-N'-hydroxypropanimidamide;3-[bis[2-(2-cyanoethoxy)ethyl]amino]propanenitrile?
3-[2-[(3E)-3-amino-3-hydroxyiminopropoxy]ethyl-[2-[(3Z)-3-amino-3-hydroxyiminopropoxy]ethyl]amino]-N'-hydroxypropanimidamide;3-[bis[2-(2-cyanoethoxy)ethyl]amino]propanenitrile has a molecular weight of 627.75 g/mol, XLogP of -0.21, 27 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3E)-3-amino-3-hydroxyiminopropoxy]ethyl-[2-[(3Z)-3-amino-3-hydroxyiminopropoxy]ethyl]amino]-N'-hydroxypropanimidamide;3-[bis[2-(2-cyanoethoxy)ethyl]amino]propanenitrile is sourced from PubChem (CID 172960201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).