(E)-3-[[4-(tert-butylamino)cyclohexyl]amino]-2-formyl-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide

C22H31F3N4O2 — CID 144556380

IUPAC(E)-3-[[4-(tert-butylamino)cyclohexyl]amino]-2-formyl-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide
SMILESCC(C)(C)NC1CCC(N/C=C(C=O)\C(N)=N\c2ccc(C(O)C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H31F3N4O2/c1-21(2,3)29-18-10-8-16(9-11-18)27-12-15(13-30)20(26)28-17-6-4-14(5-7-17)19(31)22(23,24)25/h4-7,12-13,16,18-19,27,29,31H,8-11H2,1-3H3,(H2,26,28)/b15-12-
InChIKeyGRTMLNZQHDMIOE-QINSGFPZSA-N
MW440.51 g/mol
LogP3.64
Rot. Bonds7

About (E)-3-[[4-(tert-butylamino)cyclohexyl]amino]-2-formyl-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide

(E)-3-[[4-(tert-butylamino)cyclohexyl]amino]-2-formyl-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide (PubChem CID 144556380) has the molecular formula C22H31F3N4O2 and a molecular weight of 440.51 g/mol. Its IUPAC name is (E)-3-[[4-(tert-butylamino)cyclohexyl]amino]-2-formyl-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide.

Molecular Properties

Compound Name(E)-3-[[4-(tert-butylamino)cyclohexyl]amino]-2-formyl-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide
PubChem CID144556380
Molecular FormulaC22H31F3N4O2
Molecular Weight440.51 g/mol
Exact Mass440.24
IUPAC Name(E)-3-[[4-(tert-butylamino)cyclohexyl]amino]-2-formyl-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide
SMILESCC(C)(C)NC1CCC(N/C=C(C=O)\C(N)=N\c2ccc(C(O)C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H31F3N4O2/c1-21(2,3)29-18-10-8-16(9-11-18)27-12-15(13-30)20(26)28-17-6-4-14(5-7-17)19(31)22(23,24)25/h4-7,12-13,16,18-19,27,29,31H,8-11H2,1-3H3,(H2,26,28)/b15-12-
InChIKeyGRTMLNZQHDMIOE-QINSGFPZSA-N
XLogP3.64
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176692
(E)-3-[[4-(2-azaspiro[3.3]heptan-2-yl)-2-cyanocyclohexyl]amino]-2-formyl-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide
CID 137176717
(E)-3-[[(1S,2S,4R)-4-(3,3-dimethylazetidin-1-yl)-2-methylcyclohexyl]amino]-2-[N'-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]carbamimidoyl]prop-2-enamide
CID 137176727
(E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176729
(E)-3-[(2-cyanocyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176738
(E)-3-[[2-cyano-4-(3,3-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176822
(E)-3-[(4-hydroxy-4-methylcyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176896
(E)-2-[N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide
CID 137208731
(E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137208747
4-(cyclohexylamino)-N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137281911
4-(cyclopentylamino)-2-oxo-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 137282058
(E)-3-[[4-(aminomethyl)-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137307569

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[4-(tert-butylamino)cyclohexyl]amino]-2-formyl-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide?
The IUPAC name of (E)-3-[[4-(tert-butylamino)cyclohexyl]amino]-2-formyl-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide (CID 144556380) is (E)-3-[[4-(tert-butylamino)cyclohexyl]amino]-2-formyl-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide.
What is the SMILES notation for (E)-3-[[4-(tert-butylamino)cyclohexyl]amino]-2-formyl-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide?
The canonical SMILES for (E)-3-[[4-(tert-butylamino)cyclohexyl]amino]-2-formyl-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide is CC(C)(C)NC1CCC(N/C=C(C=O)\C(N)=N\c2ccc(C(O)C(F)(F)F)cc2)CC1.
What is the InChIKey of (E)-3-[[4-(tert-butylamino)cyclohexyl]amino]-2-formyl-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide?
The InChIKey is GRTMLNZQHDMIOE-QINSGFPZSA-N. The full InChI is InChI=1S/C22H31F3N4O2/c1-21(2,3)29-18-10-8-16(9-11-18)27-12-15(13-30)20(26)28-17-6-4-14(5-7-17)19(31)22(23,24)25/h4-7,12-13,16,18-19,27,29,31H,8-11H2,1-3H3,(H2,26,28)/b15-12-.
What are the key properties of (E)-3-[[4-(tert-butylamino)cyclohexyl]amino]-2-formyl-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide?
(E)-3-[[4-(tert-butylamino)cyclohexyl]amino]-2-formyl-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide has a molecular weight of 440.51 g/mol, XLogP of 3.64, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[4-(tert-butylamino)cyclohexyl]amino]-2-formyl-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide is sourced from PubChem (CID 144556380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).