(E)-2-amino-N-methylidene-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-3-(4,4,4-trifluorobutoxymethylamino)prop-2-enimidamide

C22H34F3N7O — CID 145477280

IUPAC(E)-2-amino-N-methylidene-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-3-(4,4,4-trifluorobutoxymethylamino)prop-2-enimidamide
SMILES[H]/N=C(N=C)/C(N)=C(\NCOCCCC(F)(F)F)NCc1ccc(CN2CCN(C)CC2)cc1
InChIInChI=1S/C22H34F3N7O/c1-28-20(27)19(26)21(30-16-33-13-3-8-22(23,24)25)29-14-17-4-6-18(7-5-17)15-32-11-9-31(2)10-12-32/h4-7,27,29-30H,1,3,8-16,26H2,2H3/b21-19+,27-20-
InChIKeyKPMXIHQHYJXWFW-NHGXTTEPSA-N
MW469.56 g/mol
LogP2.24
Rot. Bonds12

About (E)-2-amino-N-methylidene-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-3-(4,4,4-trifluorobutoxymethylamino)prop-2-enimidamide

(E)-2-amino-N-methylidene-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-3-(4,4,4-trifluorobutoxymethylamino)prop-2-enimidamide (PubChem CID 145477280) has the molecular formula C22H34F3N7O and a molecular weight of 469.56 g/mol. Its IUPAC name is (E)-2-amino-N-methylidene-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-3-(4,4,4-trifluorobutoxymethylamino)prop-2-enimidamide.

Molecular Properties

Compound Name(E)-2-amino-N-methylidene-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-3-(4,4,4-trifluorobutoxymethylamino)prop-2-enimidamide
PubChem CID145477280
Molecular FormulaC22H34F3N7O
Molecular Weight469.56 g/mol
Exact Mass469.28
IUPAC Name(E)-2-amino-N-methylidene-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-3-(4,4,4-trifluorobutoxymethylamino)prop-2-enimidamide
SMILES[H]/N=C(N=C)/C(N)=C(\NCOCCCC(F)(F)F)NCc1ccc(CN2CCN(C)CC2)cc1
InChIInChI=1S/C22H34F3N7O/c1-28-20(27)19(26)21(30-16-33-13-3-8-22(23,24)25)29-14-17-4-6-18(7-5-17)15-32-11-9-31(2)10-12-32/h4-7,27,29-30H,1,3,8-16,26H2,2H3/b21-19+,27-20-
InChIKeyKPMXIHQHYJXWFW-NHGXTTEPSA-N
XLogP2.24
TPSA102.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 52.24
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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Related Compounds

(E)-2-amino-N-methylidene-3-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-(4,4,4-trifluorobutoxymethylamino)prop-2-enimidamide
CID 145477286
2-hydroxy-4-(2-methoxyethoxymethylamino)-3-[[4-(methylaminomethyl)phenyl]methyl]-N-methylidene-1,2-dihydroimidazole-5-carboximidamide
CID 139570488
(E)-2-amino-3-(butoxymethylamino)-3-[[4-[[4-[2-(dimethylamino)acetyl]piperazin-1-yl]methyl]phenyl]methylamino]-N-methylideneprop-2-enimidamide
CID 145477240
(E)-2-amino-3-[[4-[(4-cyclopentylpiperazin-1-yl)methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide
CID 145477249
(E)-2-amino-3-[[4-[(dimethylamino)methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide
CID 145477254
(E)-2-amino-3-(2-methoxyethoxymethylamino)-3-[[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]methylamino]-N-methylideneprop-2-enimidamide
CID 145477256
(E)-2-amino-3-[[4-[(cyclohexylamino)methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide
CID 145477261
(E)-2-amino-3-(butoxymethylamino)-N-methylidene-3-[[4-[[4-(2-oxoethyl)piperazin-1-yl]methyl]phenyl]methylamino]prop-2-enimidamide;N,N-dimethylmethanamine
CID 145477269
(E)-2-amino-3-[[4-[[butyl(methyl)amino]methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide
CID 145477271
(E)-2-amino-3-(butoxymethylamino)-N-methylidene-3-[[3-(morpholin-4-ylmethyl)phenyl]methylamino]prop-2-enimidamide
CID 145477279
(E)-2-amino-3-[[4-[[di(propan-2-yl)amino]methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide
CID 145477282
(E)-2-amino-3-[[4-[[3-cyanopropyl(methyl)amino]methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide
CID 145477284

Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-N-methylidene-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-3-(4,4,4-trifluorobutoxymethylamino)prop-2-enimidamide?
The IUPAC name of (E)-2-amino-N-methylidene-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-3-(4,4,4-trifluorobutoxymethylamino)prop-2-enimidamide (CID 145477280) is (E)-2-amino-N-methylidene-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-3-(4,4,4-trifluorobutoxymethylamino)prop-2-enimidamide.
What is the SMILES notation for (E)-2-amino-N-methylidene-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-3-(4,4,4-trifluorobutoxymethylamino)prop-2-enimidamide?
The canonical SMILES for (E)-2-amino-N-methylidene-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-3-(4,4,4-trifluorobutoxymethylamino)prop-2-enimidamide is [H]/N=C(N=C)/C(N)=C(\NCOCCCC(F)(F)F)NCc1ccc(CN2CCN(C)CC2)cc1.
What is the InChIKey of (E)-2-amino-N-methylidene-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-3-(4,4,4-trifluorobutoxymethylamino)prop-2-enimidamide?
The InChIKey is KPMXIHQHYJXWFW-NHGXTTEPSA-N. The full InChI is InChI=1S/C22H34F3N7O/c1-28-20(27)19(26)21(30-16-33-13-3-8-22(23,24)25)29-14-17-4-6-18(7-5-17)15-32-11-9-31(2)10-12-32/h4-7,27,29-30H,1,3,8-16,26H2,2H3/b21-19+,27-20-.
What are the key properties of (E)-2-amino-N-methylidene-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-3-(4,4,4-trifluorobutoxymethylamino)prop-2-enimidamide?
(E)-2-amino-N-methylidene-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-3-(4,4,4-trifluorobutoxymethylamino)prop-2-enimidamide has a molecular weight of 469.56 g/mol, XLogP of 2.24, 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-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-3-(4,4,4-trifluorobutoxymethylamino)prop-2-enimidamide is sourced from PubChem (CID 145477280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).