methyl N-[3-carbamoyl-4-[4-(piperidin-1-ylmethyl)anilino]but-3-en-2-yl]-2,6-difluorobenzenecarboximidate

C25H30F2N4O2 — CID 143993493

IUPACmethyl N-[3-carbamoyl-4-[4-(piperidin-1-ylmethyl)anilino]but-3-en-2-yl]-2,6-difluorobenzenecarboximidate
SMILESCO/C(=N\C(C)C(=CNc1ccc(CN2CCCCC2)cc1)C(N)=O)c1c(F)cccc1F
InChIInChI=1S/C25H30F2N4O2/c1-17(30-25(33-2)23-21(26)7-6-8-22(23)27)20(24(28)32)15-29-19-11-9-18(10-12-19)16-31-13-4-3-5-14-31/h6-12,15,17,29H,3-5,13-14,16H2,1-2H3,(H2,28,32)/b20-15?,30-25-
InChIKeyACLSIOCAOKHCBB-JNBHSFQSSA-N
MW456.54 g/mol
LogP4.21
Rot. Bonds8

About methyl N-[3-carbamoyl-4-[4-(piperidin-1-ylmethyl)anilino]but-3-en-2-yl]-2,6-difluorobenzenecarboximidate

methyl N-[3-carbamoyl-4-[4-(piperidin-1-ylmethyl)anilino]but-3-en-2-yl]-2,6-difluorobenzenecarboximidate (PubChem CID 143993493) has the molecular formula C25H30F2N4O2 and a molecular weight of 456.54 g/mol. Its IUPAC name is methyl N-[3-carbamoyl-4-[4-(piperidin-1-ylmethyl)anilino]but-3-en-2-yl]-2,6-difluorobenzenecarboximidate.

Molecular Properties

Compound Namemethyl N-[3-carbamoyl-4-[4-(piperidin-1-ylmethyl)anilino]but-3-en-2-yl]-2,6-difluorobenzenecarboximidate
PubChem CID143993493
Molecular FormulaC25H30F2N4O2
Molecular Weight456.54 g/mol
Exact Mass456.23
IUPAC Namemethyl N-[3-carbamoyl-4-[4-(piperidin-1-ylmethyl)anilino]but-3-en-2-yl]-2,6-difluorobenzenecarboximidate
SMILESCO/C(=N\C(C)C(=CNc1ccc(CN2CCCCC2)cc1)C(N)=O)c1c(F)cccc1F
InChIInChI=1S/C25H30F2N4O2/c1-17(30-25(33-2)23-21(26)7-6-8-22(23)27)20(24(28)32)15-29-19-11-9-18(10-12-19)16-31-13-4-3-5-14-31/h6-12,15,17,29H,3-5,13-14,16H2,1-2H3,(H2,28,32)/b20-15?,30-25-
InChIKeyACLSIOCAOKHCBB-JNBHSFQSSA-N
XLogP4.21
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.21
H-Bond Donors ≤ 52
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 methyl N-[3-carbamoyl-4-[4-(piperidin-1-ylmethyl)anilino]but-3-en-2-yl]-2,6-difluorobenzenecarboximidate?
The IUPAC name of methyl N-[3-carbamoyl-4-[4-(piperidin-1-ylmethyl)anilino]but-3-en-2-yl]-2,6-difluorobenzenecarboximidate (CID 143993493) is methyl N-[3-carbamoyl-4-[4-(piperidin-1-ylmethyl)anilino]but-3-en-2-yl]-2,6-difluorobenzenecarboximidate.
What is the SMILES notation for methyl N-[3-carbamoyl-4-[4-(piperidin-1-ylmethyl)anilino]but-3-en-2-yl]-2,6-difluorobenzenecarboximidate?
The canonical SMILES for methyl N-[3-carbamoyl-4-[4-(piperidin-1-ylmethyl)anilino]but-3-en-2-yl]-2,6-difluorobenzenecarboximidate is CO/C(=N\C(C)C(=CNc1ccc(CN2CCCCC2)cc1)C(N)=O)c1c(F)cccc1F.
What is the InChIKey of methyl N-[3-carbamoyl-4-[4-(piperidin-1-ylmethyl)anilino]but-3-en-2-yl]-2,6-difluorobenzenecarboximidate?
The InChIKey is ACLSIOCAOKHCBB-JNBHSFQSSA-N. The full InChI is InChI=1S/C25H30F2N4O2/c1-17(30-25(33-2)23-21(26)7-6-8-22(23)27)20(24(28)32)15-29-19-11-9-18(10-12-19)16-31-13-4-3-5-14-31/h6-12,15,17,29H,3-5,13-14,16H2,1-2H3,(H2,28,32)/b20-15?,30-25-.
What are the key properties of methyl N-[3-carbamoyl-4-[4-(piperidin-1-ylmethyl)anilino]but-3-en-2-yl]-2,6-difluorobenzenecarboximidate?
methyl N-[3-carbamoyl-4-[4-(piperidin-1-ylmethyl)anilino]but-3-en-2-yl]-2,6-difluorobenzenecarboximidate has a molecular weight of 456.54 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-carbamoyl-4-[4-(piperidin-1-ylmethyl)anilino]but-3-en-2-yl]-2,6-difluorobenzenecarboximidate is sourced from PubChem (CID 143993493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).