(E)-2-amino-3-[[(3S,5R)-5-ethyl-3-hydroxyoxolan-2-yl]amino]-3-[(Z)-ethylideneamino]prop-2-enimidamide;prop-1-ene

C14H27N5O2 — CID 145022739

IUPAC(E)-2-amino-3-[[(3S,5R)-5-ethyl-3-hydroxyoxolan-2-yl]amino]-3-[(Z)-ethylideneamino]prop-2-enimidamide;prop-1-ene
SMILESC=CC.[H]/N=C(N)/C(N)=C(\N=C/C)NC1O[C@H](CC)C[C@@H]1O
InChIInChI=1S/C11H21N5O2.C3H6/c1-3-6-5-7(17)11(18-6)16-10(15-4-2)8(12)9(13)14;1-3-2/h4,6-7,11,16-17H,3,5,12H2,1-2H3,(H3,13,14);3H,1H2,2H3/b10-8-,15-4-;/t6-,7+,11?;/m1./s1
InChIKeyOINNTVHQWDXWHQ-WXVUKLSJSA-N
MW297.40 g/mol
LogP0.81
Rot. Bonds5

About (E)-2-amino-3-[[(3S,5R)-5-ethyl-3-hydroxyoxolan-2-yl]amino]-3-[(Z)-ethylideneamino]prop-2-enimidamide;prop-1-ene

(E)-2-amino-3-[[(3S,5R)-5-ethyl-3-hydroxyoxolan-2-yl]amino]-3-[(Z)-ethylideneamino]prop-2-enimidamide;prop-1-ene (PubChem CID 145022739) has the molecular formula C14H27N5O2 and a molecular weight of 297.40 g/mol. Its IUPAC name is (E)-2-amino-3-[[(3S,5R)-5-ethyl-3-hydroxyoxolan-2-yl]amino]-3-[(Z)-ethylideneamino]prop-2-enimidamide;prop-1-ene.

Molecular Properties

Compound Name(E)-2-amino-3-[[(3S,5R)-5-ethyl-3-hydroxyoxolan-2-yl]amino]-3-[(Z)-ethylideneamino]prop-2-enimidamide;prop-1-ene
PubChem CID145022739
Molecular FormulaC14H27N5O2
Molecular Weight297.40 g/mol
Exact Mass297.22
IUPAC Name(E)-2-amino-3-[[(3S,5R)-5-ethyl-3-hydroxyoxolan-2-yl]amino]-3-[(Z)-ethylideneamino]prop-2-enimidamide;prop-1-ene
SMILESC=CC.[H]/N=C(N)/C(N)=C(\N=C/C)NC1O[C@H](CC)C[C@@H]1O
InChIInChI=1S/C11H21N5O2.C3H6/c1-3-6-5-7(17)11(18-6)16-10(15-4-2)8(12)9(13)14;1-3-2/h4,6-7,11,16-17H,3,5,12H2,1-2H3,(H3,13,14);3H,1H2,2H3/b10-8-,15-4-;/t6-,7+,11?;/m1./s1
InChIKeyOINNTVHQWDXWHQ-WXVUKLSJSA-N
XLogP0.81
TPSA129.74 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 50.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-3-[[(3S,5R)-5-ethyl-3-hydroxyoxolan-2-yl]amino]-3-[(Z)-ethylideneamino]prop-2-enimidamide;prop-1-ene?
The IUPAC name of (E)-2-amino-3-[[(3S,5R)-5-ethyl-3-hydroxyoxolan-2-yl]amino]-3-[(Z)-ethylideneamino]prop-2-enimidamide;prop-1-ene (CID 145022739) is (E)-2-amino-3-[[(3S,5R)-5-ethyl-3-hydroxyoxolan-2-yl]amino]-3-[(Z)-ethylideneamino]prop-2-enimidamide;prop-1-ene.
What is the SMILES notation for (E)-2-amino-3-[[(3S,5R)-5-ethyl-3-hydroxyoxolan-2-yl]amino]-3-[(Z)-ethylideneamino]prop-2-enimidamide;prop-1-ene?
The canonical SMILES for (E)-2-amino-3-[[(3S,5R)-5-ethyl-3-hydroxyoxolan-2-yl]amino]-3-[(Z)-ethylideneamino]prop-2-enimidamide;prop-1-ene is C=CC.[H]/N=C(N)/C(N)=C(\N=C/C)NC1O[C@H](CC)C[C@@H]1O.
What is the InChIKey of (E)-2-amino-3-[[(3S,5R)-5-ethyl-3-hydroxyoxolan-2-yl]amino]-3-[(Z)-ethylideneamino]prop-2-enimidamide;prop-1-ene?
The InChIKey is OINNTVHQWDXWHQ-WXVUKLSJSA-N. The full InChI is InChI=1S/C11H21N5O2.C3H6/c1-3-6-5-7(17)11(18-6)16-10(15-4-2)8(12)9(13)14;1-3-2/h4,6-7,11,16-17H,3,5,12H2,1-2H3,(H3,13,14);3H,1H2,2H3/b10-8-,15-4-;/t6-,7+,11?;/m1./s1.
What are the key properties of (E)-2-amino-3-[[(3S,5R)-5-ethyl-3-hydroxyoxolan-2-yl]amino]-3-[(Z)-ethylideneamino]prop-2-enimidamide;prop-1-ene?
(E)-2-amino-3-[[(3S,5R)-5-ethyl-3-hydroxyoxolan-2-yl]amino]-3-[(Z)-ethylideneamino]prop-2-enimidamide;prop-1-ene has a molecular weight of 297.40 g/mol, XLogP of 0.81, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-amino-3-[[(3S,5R)-5-ethyl-3-hydroxyoxolan-2-yl]amino]-3-[(Z)-ethylideneamino]prop-2-enimidamide;prop-1-ene is sourced from PubChem (CID 145022739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).