3-[2-[[(3Z)-3-amino-3-hydroxyiminopropoxy]methyl]-3-(2-cyanoethoxy)-2-(2-cyanoethoxymethyl)propoxy]propanimidamide

C17H30N6O5 — CID 143800276

IUPAC3-[2-[[(3Z)-3-amino-3-hydroxyiminopropoxy]methyl]-3-(2-cyanoethoxy)-2-(2-cyanoethoxymethyl)propoxy]propanimidamide
SMILES[H]/N=C(\N)CCOCC(COCCC#N)(COCCC#N)COCC/C(N)=N/O
InChIInChI=1S/C17H30N6O5/c18-5-1-7-25-11-17(12-26-8-2-6-19,13-27-9-3-15(20)21)14-28-10-4-16(22)23-24/h24H,1-4,7-14H2,(H3,20,21)(H2,22,23)
InChIKeyGBRZGCPYTCDILI-UHFFFAOYSA-N
MW398.46 g/mol
LogP0.33
Rot. Bonds18

About 3-[2-[[(3Z)-3-amino-3-hydroxyiminopropoxy]methyl]-3-(2-cyanoethoxy)-2-(2-cyanoethoxymethyl)propoxy]propanimidamide

3-[2-[[(3Z)-3-amino-3-hydroxyiminopropoxy]methyl]-3-(2-cyanoethoxy)-2-(2-cyanoethoxymethyl)propoxy]propanimidamide (PubChem CID 143800276) has the molecular formula C17H30N6O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is 3-[2-[[(3Z)-3-amino-3-hydroxyiminopropoxy]methyl]-3-(2-cyanoethoxy)-2-(2-cyanoethoxymethyl)propoxy]propanimidamide.

Molecular Properties

Compound Name3-[2-[[(3Z)-3-amino-3-hydroxyiminopropoxy]methyl]-3-(2-cyanoethoxy)-2-(2-cyanoethoxymethyl)propoxy]propanimidamide
PubChem CID143800276
Molecular FormulaC17H30N6O5
Molecular Weight398.46 g/mol
Exact Mass398.23
IUPAC Name3-[2-[[(3Z)-3-amino-3-hydroxyiminopropoxy]methyl]-3-(2-cyanoethoxy)-2-(2-cyanoethoxymethyl)propoxy]propanimidamide
SMILES[H]/N=C(\N)CCOCC(COCCC#N)(COCCC#N)COCC/C(N)=N/O
InChIInChI=1S/C17H30N6O5/c18-5-1-7-25-11-17(12-26-8-2-6-19,13-27-9-3-15(20)21)14-28-10-4-16(22)23-24/h24H,1-4,7-14H2,(H3,20,21)(H2,22,23)
InChIKeyGBRZGCPYTCDILI-UHFFFAOYSA-N
XLogP0.33
TPSA192.98 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 50.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-[2,2-bis(2-cyanoethoxymethyl)-3-hydroxypropoxy]-N'-hydroxypropanimidamide
CID 57668573
3-[3-[(3E)-3-amino-3-hydroxyiminopropoxy]-2-[[(3E)-3-amino-3-hydroxyiminopropoxy]methyl]-2-[[(3Z)-3-amino-3-hydroxyiminopropoxy]methyl]propoxy]-N'-hydroxypropanimidamide
CID 57668581
3-[2-[[(3Z)-3-amino-3-hydroxyiminopropoxy]methyl]-2-(2-cyanoethoxymethyl)-3-hydroxypropoxy]-N'-hydroxypropanimidamide
CID 57668595
3-[3-(2-cyanoethoxy)-2,2-bis(2-cyanoethoxymethyl)propoxy]-N'-hydroxypropanimidamide
CID 57668597
3-[2,2-bis[[(3E)-3-amino-3-hydroxyiminopropoxy]methyl]-3-(2-cyanoethoxy)propoxy]-N'-hydroxypropanimidamide
CID 57668600
3-[2-[[(3E)-3-amino-3-hydroxyiminopropoxy]methyl]-3-(2-cyanoethoxy)-2-(2-cyanoethoxymethyl)propoxy]propanimidamide
CID 57668609
3-[2-(2-cyanoethoxymethyl)-3-hydroxy-2-(hydroxymethyl)propoxy]-N'-hydroxypropanimidamide
CID 57668618
3-[2-[[(3E)-3-amino-3-hydroxyiminopropoxy]methyl]-2-(but-3-ynoxymethyl)-3-(2-cyanoethoxy)propoxy]-N'-hydroxypropanimidamide
CID 57696060
3-[2-[[(3Z)-3-amino-3-hydroxyiminopropoxy]methyl]-3-(2-cyanoethoxy)-2-(2-cyanoethoxymethyl)propoxy]-N'-hydroxypropanimidamide
CID 57702384
3-[2-[[(3E)-3-amino-3-hydroxyiminopropoxy]methyl]-3-(2-cyanoethoxy)-2-(2-cyanoethoxymethyl)propoxy]-N'-hydroxypropanimidamide
CID 57704213
amino 3-[3-[(3E)-3-amino-3-hydroxyiminopropoxy]-2-[[(3E)-3-amino-3-hydroxyiminopropoxy]methyl]-2-[[(3Z)-3-amino-3-hydroxyiminopropoxy]methyl]propoxy]propanimidate
CID 58186617
3-[3-[(3E)-3-amino-3-hydroxyiminopropoxy]-2,2-bis[[(3Z)-3-amino-3-hydroxyiminopropoxy]methyl]propoxy]-N'-hydroxypropanimidamide
CID 59557675

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(3Z)-3-amino-3-hydroxyiminopropoxy]methyl]-3-(2-cyanoethoxy)-2-(2-cyanoethoxymethyl)propoxy]propanimidamide?
The IUPAC name of 3-[2-[[(3Z)-3-amino-3-hydroxyiminopropoxy]methyl]-3-(2-cyanoethoxy)-2-(2-cyanoethoxymethyl)propoxy]propanimidamide (CID 143800276) is 3-[2-[[(3Z)-3-amino-3-hydroxyiminopropoxy]methyl]-3-(2-cyanoethoxy)-2-(2-cyanoethoxymethyl)propoxy]propanimidamide.
What is the SMILES notation for 3-[2-[[(3Z)-3-amino-3-hydroxyiminopropoxy]methyl]-3-(2-cyanoethoxy)-2-(2-cyanoethoxymethyl)propoxy]propanimidamide?
The canonical SMILES for 3-[2-[[(3Z)-3-amino-3-hydroxyiminopropoxy]methyl]-3-(2-cyanoethoxy)-2-(2-cyanoethoxymethyl)propoxy]propanimidamide is [H]/N=C(\N)CCOCC(COCCC#N)(COCCC#N)COCC/C(N)=N/O.
What is the InChIKey of 3-[2-[[(3Z)-3-amino-3-hydroxyiminopropoxy]methyl]-3-(2-cyanoethoxy)-2-(2-cyanoethoxymethyl)propoxy]propanimidamide?
The InChIKey is GBRZGCPYTCDILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6O5/c18-5-1-7-25-11-17(12-26-8-2-6-19,13-27-9-3-15(20)21)14-28-10-4-16(22)23-24/h24H,1-4,7-14H2,(H3,20,21)(H2,22,23).
What are the key properties of 3-[2-[[(3Z)-3-amino-3-hydroxyiminopropoxy]methyl]-3-(2-cyanoethoxy)-2-(2-cyanoethoxymethyl)propoxy]propanimidamide?
3-[2-[[(3Z)-3-amino-3-hydroxyiminopropoxy]methyl]-3-(2-cyanoethoxy)-2-(2-cyanoethoxymethyl)propoxy]propanimidamide has a molecular weight of 398.46 g/mol, XLogP of 0.33, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(3Z)-3-amino-3-hydroxyiminopropoxy]methyl]-3-(2-cyanoethoxy)-2-(2-cyanoethoxymethyl)propoxy]propanimidamide is sourced from PubChem (CID 143800276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).