(E)-2-[N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide

C17H22F2N4O3 — CID 137208731

IUPAC(E)-2-[N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide
SMILESNC(=O)C(=C/NC1CCCOC1)/C(N)=N/c1ccc(C(O)C(F)F)cc1
InChIInChI=1S/C17H22F2N4O3/c18-15(19)14(24)10-3-5-11(6-4-10)23-16(20)13(17(21)25)8-22-12-2-1-7-26-9-12/h3-6,8,12,14-15,22,24H,1-2,7,9H2,(H2,20,23)(H2,21,25)/b13-8+
InChIKeyQAEQUDGTCMXUAB-MDWZMJQESA-N
MW368.38 g/mol
LogP1.11
Rot. Bonds7

About (E)-2-[N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide

(E)-2-[N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide (PubChem CID 137208731) has the molecular formula C17H22F2N4O3 and a molecular weight of 368.38 g/mol. Its IUPAC name is (E)-2-[N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-[N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide
PubChem CID137208731
Molecular FormulaC17H22F2N4O3
Molecular Weight368.38 g/mol
Exact Mass368.17
IUPAC Name(E)-2-[N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide
SMILESNC(=O)C(=C/NC1CCCOC1)/C(N)=N/c1ccc(C(O)C(F)F)cc1
InChIInChI=1S/C17H22F2N4O3/c18-15(19)14(24)10-3-5-11(6-4-10)23-16(20)13(17(21)25)8-22-12-2-1-7-26-9-12/h3-6,8,12,14-15,22,24H,1-2,7,9H2,(H2,20,23)(H2,21,25)/b13-8+
InChIKeyQAEQUDGTCMXUAB-MDWZMJQESA-N
XLogP1.11
TPSA122.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-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-hydroxycyclohexyl)amino]-2-[N'-[4-(1,1,1-trifluoropropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176846
(E)-2-[N'-[3-fluoro-4-(trifluoromethyl)phenyl]carbamimidoyl]-3-[(4-hydroxycyclohexyl)amino]prop-2-enamide
CID 137176872
(E)-3-[(4-hydroxy-4-methylcyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176896
(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
ethyl 3-[4-[[amino-[4-[[(3R)-oxan-3-yl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]-4,4,4-trifluoro-3-hydroxy-2,2-dimethylbutanoate
CID 137288626
(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)-2-[N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide?
The IUPAC name of (E)-2-[N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide (CID 137208731) is (E)-2-[N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide.
What is the SMILES notation for (E)-2-[N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide?
The canonical SMILES for (E)-2-[N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide is NC(=O)C(=C/NC1CCCOC1)/C(N)=N/c1ccc(C(O)C(F)F)cc1.
What is the InChIKey of (E)-2-[N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide?
The InChIKey is QAEQUDGTCMXUAB-MDWZMJQESA-N. The full InChI is InChI=1S/C17H22F2N4O3/c18-15(19)14(24)10-3-5-11(6-4-10)23-16(20)13(17(21)25)8-22-12-2-1-7-26-9-12/h3-6,8,12,14-15,22,24H,1-2,7,9H2,(H2,20,23)(H2,21,25)/b13-8+.
What are the key properties of (E)-2-[N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide?
(E)-2-[N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide has a molecular weight of 368.38 g/mol, XLogP of 1.11, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide is sourced from PubChem (CID 137208731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).