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

C19H23F2N5O2 — CID 137208740

IUPAC(E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-[4-(1,1-difluoropropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide
SMILESCC(c1ccc(/N=C(N)/C(=C\NC2COCCC2C#N)C(N)=O)cc1)C(F)F
InChIInChI=1S/C19H23F2N5O2/c1-11(17(20)21)12-2-4-14(5-3-12)26-18(23)15(19(24)27)9-25-16-10-28-7-6-13(16)8-22/h2-5,9,11,13,16-17,25H,6-7,10H2,1H3,(H2,23,26)(H2,24,27)/b15-9+
InChIKeyRBJLWURMPUPCFU-OQLLNIDSSA-N
MW391.42 g/mol
LogP1.93
Rot. Bonds7

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

(E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-[4-(1,1-difluoropropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide (PubChem CID 137208740) has the molecular formula C19H23F2N5O2 and a molecular weight of 391.42 g/mol. Its IUPAC name is (E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-[4-(1,1-difluoropropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-[4-(1,1-difluoropropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide
PubChem CID137208740
Molecular FormulaC19H23F2N5O2
Molecular Weight391.42 g/mol
Exact Mass391.18
IUPAC Name(E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-[4-(1,1-difluoropropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide
SMILESCC(c1ccc(/N=C(N)/C(=C\NC2COCCC2C#N)C(N)=O)cc1)C(F)F
InChIInChI=1S/C19H23F2N5O2/c1-11(17(20)21)12-2-4-14(5-3-12)26-18(23)15(19(24)27)9-25-16-10-28-7-6-13(16)8-22/h2-5,9,11,13,16-17,25H,6-7,10H2,1H3,(H2,23,26)(H2,24,27)/b15-9+
InChIKeyRBJLWURMPUPCFU-OQLLNIDSSA-N
XLogP1.93
TPSA126.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 51.93
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)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-[4-(1,1-difluoropropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-[4-(1,1-difluoropropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide (CID 137208740) is (E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-[4-(1,1-difluoropropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-[4-(1,1-difluoropropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-[4-(1,1-difluoropropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide is CC(c1ccc(/N=C(N)/C(=C\NC2COCCC2C#N)C(N)=O)cc1)C(F)F.
What is the InChIKey of (E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-[4-(1,1-difluoropropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide?
The InChIKey is RBJLWURMPUPCFU-OQLLNIDSSA-N. The full InChI is InChI=1S/C19H23F2N5O2/c1-11(17(20)21)12-2-4-14(5-3-12)26-18(23)15(19(24)27)9-25-16-10-28-7-6-13(16)8-22/h2-5,9,11,13,16-17,25H,6-7,10H2,1H3,(H2,23,26)(H2,24,27)/b15-9+.
What are the key properties of (E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-[4-(1,1-difluoropropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide?
(E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-[4-(1,1-difluoropropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide has a molecular weight of 391.42 g/mol, XLogP of 1.93, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-[4-(1,1-difluoropropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137208740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).