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

C18H24F2N4O2 — CID 144556549

IUPAC(E)-2-[N'-[4-(1,1-difluoropropan-2-yl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide
SMILESCC(c1ccc(/N=C(N)/C(=C\NC2CCCOC2)C(N)=O)cc1)C(F)F
InChIInChI=1S/C18H24F2N4O2/c1-11(16(19)20)12-4-6-13(7-5-12)24-17(21)15(18(22)25)9-23-14-3-2-8-26-10-14/h4-7,9,11,14,16,23H,2-3,8,10H2,1H3,(H2,21,24)(H2,22,25)/b15-9+
InChIKeyKOWUWXIUUAMWEZ-OQLLNIDSSA-N
MW366.41 g/mol
LogP2.18
Rot. Bonds7

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

(E)-2-[N'-[4-(1,1-difluoropropan-2-yl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide (PubChem CID 144556549) has the molecular formula C18H24F2N4O2 and a molecular weight of 366.41 g/mol. Its IUPAC name is (E)-2-[N'-[4-(1,1-difluoropropan-2-yl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-[N'-[4-(1,1-difluoropropan-2-yl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide
PubChem CID144556549
Molecular FormulaC18H24F2N4O2
Molecular Weight366.41 g/mol
Exact Mass366.19
IUPAC Name(E)-2-[N'-[4-(1,1-difluoropropan-2-yl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide
SMILESCC(c1ccc(/N=C(N)/C(=C\NC2CCCOC2)C(N)=O)cc1)C(F)F
InChIInChI=1S/C18H24F2N4O2/c1-11(16(19)20)12-4-6-13(7-5-12)24-17(21)15(18(22)25)9-23-14-3-2-8-26-10-14/h4-7,9,11,14,16,23H,2-3,8,10H2,1H3,(H2,21,24)(H2,22,25)/b15-9+
InChIKeyKOWUWXIUUAMWEZ-OQLLNIDSSA-N
XLogP2.18
TPSA102.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[[(1R,4S)-2-cyano-4-(oxetan-3-ylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176650
(E)-3-(cyclohexylamino)-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176685
(E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176692
(E)-3-(cyclohexylamino)-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176703
(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-formyl-N'-[4-(1,1,1-trifluoropropan-2-yl)phenyl]prop-2-enimidamide
CID 137176759
(E)-3-(cyclohexylamino)-2-[N'-[4-(1-fluoro-2-methylpropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176775
(E)-3-[[(1S,2S)-2-methylcyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176779
(E)-3-[[4-[cyclopropylmethyl(oxetan-3-yl)amino]cyclohexyl]amino]-2-[N'-[4-[difluoro(phosphanyl)methyl]phenyl]carbamimidoyl]prop-2-enamide
CID 137176781
(E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(1,1,1-trifluoropropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176846
(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-(1,1-difluoropropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide
CID 137208740

Frequently Asked Questions

What is the IUPAC name of (E)-2-[N'-[4-(1,1-difluoropropan-2-yl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide?
The IUPAC name of (E)-2-[N'-[4-(1,1-difluoropropan-2-yl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide (CID 144556549) is (E)-2-[N'-[4-(1,1-difluoropropan-2-yl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide.
What is the SMILES notation for (E)-2-[N'-[4-(1,1-difluoropropan-2-yl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide?
The canonical SMILES for (E)-2-[N'-[4-(1,1-difluoropropan-2-yl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide is CC(c1ccc(/N=C(N)/C(=C\NC2CCCOC2)C(N)=O)cc1)C(F)F.
What is the InChIKey of (E)-2-[N'-[4-(1,1-difluoropropan-2-yl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide?
The InChIKey is KOWUWXIUUAMWEZ-OQLLNIDSSA-N. The full InChI is InChI=1S/C18H24F2N4O2/c1-11(16(19)20)12-4-6-13(7-5-12)24-17(21)15(18(22)25)9-23-14-3-2-8-26-10-14/h4-7,9,11,14,16,23H,2-3,8,10H2,1H3,(H2,21,24)(H2,22,25)/b15-9+.
What are the key properties of (E)-2-[N'-[4-(1,1-difluoropropan-2-yl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide?
(E)-2-[N'-[4-(1,1-difluoropropan-2-yl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide has a molecular weight of 366.41 g/mol, XLogP of 2.18, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[N'-[4-(1,1-difluoropropan-2-yl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide is sourced from PubChem (CID 144556549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).