3-[2,2-bis[(3-amino-3-iminopropoxy)methyl]-3-(2-cyanoethoxy)propoxy]propanimidamide;ethane

C19H39N7O4 — CID 143800393

IUPAC3-[2,2-bis[(3-amino-3-iminopropoxy)methyl]-3-(2-cyanoethoxy)propoxy]propanimidamide;ethane
SMILESCC.[H]/N=C(\N)CCOCC(COCCC#N)(COCC/C(N)=N/[H])COCC/C(N)=N/[H]
InChIInChI=1S/C17H33N7O4.C2H6/c18-5-1-6-25-10-17(11-26-7-2-14(19)20,12-27-8-3-15(21)22)13-28-9-4-16(23)24;1-2/h1-4,6-13H2,(H3,19,20)(H3,21,22)(H3,23,24);1-2H3
InChIKeyLYOCLWJIRJYDIH-UHFFFAOYSA-N
MW429.57 g/mol
LogP0.96
Rot. Bonds19

About 3-[2,2-bis[(3-amino-3-iminopropoxy)methyl]-3-(2-cyanoethoxy)propoxy]propanimidamide;ethane

3-[2,2-bis[(3-amino-3-iminopropoxy)methyl]-3-(2-cyanoethoxy)propoxy]propanimidamide;ethane (PubChem CID 143800393) has the molecular formula C19H39N7O4 and a molecular weight of 429.57 g/mol. Its IUPAC name is 3-[2,2-bis[(3-amino-3-iminopropoxy)methyl]-3-(2-cyanoethoxy)propoxy]propanimidamide;ethane.

Molecular Properties

Compound Name3-[2,2-bis[(3-amino-3-iminopropoxy)methyl]-3-(2-cyanoethoxy)propoxy]propanimidamide;ethane
PubChem CID143800393
Molecular FormulaC19H39N7O4
Molecular Weight429.57 g/mol
Exact Mass429.31
IUPAC Name3-[2,2-bis[(3-amino-3-iminopropoxy)methyl]-3-(2-cyanoethoxy)propoxy]propanimidamide;ethane
SMILESCC.[H]/N=C(\N)CCOCC(COCCC#N)(COCC/C(N)=N/[H])COCC/C(N)=N/[H]
InChIInChI=1S/C17H33N7O4.C2H6/c18-5-1-6-25-10-17(11-26-7-2-14(19)20,12-27-8-3-15(21)22)13-28-9-4-16(23)24;1-2/h1-4,6-13H2,(H3,19,20)(H3,21,22)(H3,23,24);1-2H3
InChIKeyLYOCLWJIRJYDIH-UHFFFAOYSA-N
XLogP0.96
TPSA210.32 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.57
LogP ≤ 50.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

3-[2-[[(3Z)-3-amino-3-hydroxyiminopropoxy]methyl]-3-(2-cyanoethoxy)-2-(2-cyanoethoxymethyl)propoxy]propanimidamide
CID 143800276
3-(2,2-dimethylpropoxy)propanimidamide
CID 159874178
3-[2-(2-cyanoethoxymethyl)-2-ethylbutoxy]propanenitrile
CID 58461553
3-[2-(2-butoxyethoxy)ethoxy]propanimidamide
CID 104563635
3-[2-(2-cyanoethoxymethyl)-3-(2-isocyanoethoxy)-2-(2-isocyanoethoxymethyl)propoxy]propanenitrile
CID 23569594
2-(3-amino-3-iminopropoxy)acetic acid
CID 89185715
3-[(2-methylpropan-2-yl)oxy]propanimidamide
CID 29002991
3-[2-[2-[2-[2-(2-cyanoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanenitrile
CID 13446505
4-(3-methylbutoxy)butanimidamide
CID 24706267
CID 157344657
CID 157344657
3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanimidamide
CID 61490646
3-[2,2-bis(hydroxymethyl)-3-(2-isocyanoethoxy)propoxy]propanenitrile
CID 23382011

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-bis[(3-amino-3-iminopropoxy)methyl]-3-(2-cyanoethoxy)propoxy]propanimidamide;ethane?
The IUPAC name of 3-[2,2-bis[(3-amino-3-iminopropoxy)methyl]-3-(2-cyanoethoxy)propoxy]propanimidamide;ethane (CID 143800393) is 3-[2,2-bis[(3-amino-3-iminopropoxy)methyl]-3-(2-cyanoethoxy)propoxy]propanimidamide;ethane.
What is the SMILES notation for 3-[2,2-bis[(3-amino-3-iminopropoxy)methyl]-3-(2-cyanoethoxy)propoxy]propanimidamide;ethane?
The canonical SMILES for 3-[2,2-bis[(3-amino-3-iminopropoxy)methyl]-3-(2-cyanoethoxy)propoxy]propanimidamide;ethane is CC.[H]/N=C(\N)CCOCC(COCCC#N)(COCC/C(N)=N/[H])COCC/C(N)=N/[H].
What is the InChIKey of 3-[2,2-bis[(3-amino-3-iminopropoxy)methyl]-3-(2-cyanoethoxy)propoxy]propanimidamide;ethane?
The InChIKey is LYOCLWJIRJYDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N7O4.C2H6/c18-5-1-6-25-10-17(11-26-7-2-14(19)20,12-27-8-3-15(21)22)13-28-9-4-16(23)24;1-2/h1-4,6-13H2,(H3,19,20)(H3,21,22)(H3,23,24);1-2H3.
What are the key properties of 3-[2,2-bis[(3-amino-3-iminopropoxy)methyl]-3-(2-cyanoethoxy)propoxy]propanimidamide;ethane?
3-[2,2-bis[(3-amino-3-iminopropoxy)methyl]-3-(2-cyanoethoxy)propoxy]propanimidamide;ethane has a molecular weight of 429.57 g/mol, XLogP of 0.96, 19 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-bis[(3-amino-3-iminopropoxy)methyl]-3-(2-cyanoethoxy)propoxy]propanimidamide;ethane is sourced from PubChem (CID 143800393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).