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

C19H25F2N5O2 — CID 144556548

IUPAC(E)-2-[N'-[4-(1,1-difluoropropan-2-yl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide;formonitrile
SMILESC#N.CC(c1ccc(/N=C(N)/C(=C\NC2CCCOC2)C(N)=O)cc1)C(F)F
InChIInChI=1S/C18H24F2N4O2.CHN/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;1-2/h4-7,9,11,14,16,23H,2-3,8,10H2,1H3,(H2,21,24)(H2,22,25);1H/b15-9+;
InChIKeyXLXGMIGGPIHCAV-NSPIFIKESA-N
MW393.44 g/mol
LogP2.32
Rot. Bonds7

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

(E)-2-[N'-[4-(1,1-difluoropropan-2-yl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide;formonitrile (PubChem CID 144556548) has the molecular formula C19H25F2N5O2 and a molecular weight of 393.44 g/mol. Its IUPAC name is (E)-2-[N'-[4-(1,1-difluoropropan-2-yl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide;formonitrile.

Molecular Properties

Compound Name(E)-2-[N'-[4-(1,1-difluoropropan-2-yl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide;formonitrile
PubChem CID144556548
Molecular FormulaC19H25F2N5O2
Molecular Weight393.44 g/mol
Exact Mass393.20
IUPAC Name(E)-2-[N'-[4-(1,1-difluoropropan-2-yl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide;formonitrile
SMILESC#N.CC(c1ccc(/N=C(N)/C(=C\NC2CCCOC2)C(N)=O)cc1)C(F)F
InChIInChI=1S/C18H24F2N4O2.CHN/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;1-2/h4-7,9,11,14,16,23H,2-3,8,10H2,1H3,(H2,21,24)(H2,22,25);1H/b15-9+;
InChIKeyXLXGMIGGPIHCAV-NSPIFIKESA-N
XLogP2.32
TPSA126.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.32
H-Bond Donors ≤ 53
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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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;formonitrile?
The IUPAC name of (E)-2-[N'-[4-(1,1-difluoropropan-2-yl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide;formonitrile (CID 144556548) is (E)-2-[N'-[4-(1,1-difluoropropan-2-yl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide;formonitrile.
What is the SMILES notation for (E)-2-[N'-[4-(1,1-difluoropropan-2-yl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide;formonitrile?
The canonical SMILES for (E)-2-[N'-[4-(1,1-difluoropropan-2-yl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide;formonitrile is C#N.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;formonitrile?
The InChIKey is XLXGMIGGPIHCAV-NSPIFIKESA-N. The full InChI is InChI=1S/C18H24F2N4O2.CHN/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;1-2/h4-7,9,11,14,16,23H,2-3,8,10H2,1H3,(H2,21,24)(H2,22,25);1H/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;formonitrile?
(E)-2-[N'-[4-(1,1-difluoropropan-2-yl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide;formonitrile has a molecular weight of 393.44 g/mol, XLogP of 2.32, 7 rotatable bonds, 3 hydrogen bond donors, and 5 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;formonitrile is sourced from PubChem (CID 144556548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).