(E)-2-amino-N-methylidene-3-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-(4,4,4-trifluorobutoxymethylamino)prop-2-enimidamide

C21H31F3N6O2 — CID 145477286

IUPAC(E)-2-amino-N-methylidene-3-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-(4,4,4-trifluorobutoxymethylamino)prop-2-enimidamide
SMILES[H]/N=C(N=C)/C(N)=C(\NCOCCCC(F)(F)F)NCc1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C21H31F3N6O2/c1-27-19(26)18(25)20(29-15-32-10-2-7-21(22,23)24)28-13-16-3-5-17(6-4-16)14-30-8-11-31-12-9-30/h3-6,26,28-29H,1-2,7-15,25H2/b20-18+,26-19-
InChIKeyKFFSFZUPYOPDJK-YREFIWLBSA-N
MW456.51 g/mol
LogP2.32
Rot. Bonds12

About (E)-2-amino-N-methylidene-3-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-(4,4,4-trifluorobutoxymethylamino)prop-2-enimidamide

(E)-2-amino-N-methylidene-3-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-(4,4,4-trifluorobutoxymethylamino)prop-2-enimidamide (PubChem CID 145477286) has the molecular formula C21H31F3N6O2 and a molecular weight of 456.51 g/mol. Its IUPAC name is (E)-2-amino-N-methylidene-3-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-(4,4,4-trifluorobutoxymethylamino)prop-2-enimidamide.

Molecular Properties

Compound Name(E)-2-amino-N-methylidene-3-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-(4,4,4-trifluorobutoxymethylamino)prop-2-enimidamide
PubChem CID145477286
Molecular FormulaC21H31F3N6O2
Molecular Weight456.51 g/mol
Exact Mass456.25
IUPAC Name(E)-2-amino-N-methylidene-3-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-(4,4,4-trifluorobutoxymethylamino)prop-2-enimidamide
SMILES[H]/N=C(N=C)/C(N)=C(\NCOCCCC(F)(F)F)NCc1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C21H31F3N6O2/c1-27-19(26)18(25)20(29-15-32-10-2-7-21(22,23)24)28-13-16-3-5-17(6-4-16)14-30-8-11-31-12-9-30/h3-6,26,28-29H,1-2,7-15,25H2/b20-18+,26-19-
InChIKeyKFFSFZUPYOPDJK-YREFIWLBSA-N
XLogP2.32
TPSA107.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-N-methylidene-3-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-(4,4,4-trifluorobutoxymethylamino)prop-2-enimidamide?
The IUPAC name of (E)-2-amino-N-methylidene-3-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-(4,4,4-trifluorobutoxymethylamino)prop-2-enimidamide (CID 145477286) is (E)-2-amino-N-methylidene-3-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-(4,4,4-trifluorobutoxymethylamino)prop-2-enimidamide.
What is the SMILES notation for (E)-2-amino-N-methylidene-3-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-(4,4,4-trifluorobutoxymethylamino)prop-2-enimidamide?
The canonical SMILES for (E)-2-amino-N-methylidene-3-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-(4,4,4-trifluorobutoxymethylamino)prop-2-enimidamide is [H]/N=C(N=C)/C(N)=C(\NCOCCCC(F)(F)F)NCc1ccc(CN2CCOCC2)cc1.
What is the InChIKey of (E)-2-amino-N-methylidene-3-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-(4,4,4-trifluorobutoxymethylamino)prop-2-enimidamide?
The InChIKey is KFFSFZUPYOPDJK-YREFIWLBSA-N. The full InChI is InChI=1S/C21H31F3N6O2/c1-27-19(26)18(25)20(29-15-32-10-2-7-21(22,23)24)28-13-16-3-5-17(6-4-16)14-30-8-11-31-12-9-30/h3-6,26,28-29H,1-2,7-15,25H2/b20-18+,26-19-.
What are the key properties of (E)-2-amino-N-methylidene-3-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-(4,4,4-trifluorobutoxymethylamino)prop-2-enimidamide?
(E)-2-amino-N-methylidene-3-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-(4,4,4-trifluorobutoxymethylamino)prop-2-enimidamide has a molecular weight of 456.51 g/mol, XLogP of 2.32, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-amino-N-methylidene-3-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-(4,4,4-trifluorobutoxymethylamino)prop-2-enimidamide is sourced from PubChem (CID 145477286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).