methyl (E)-3-[5-[(1-benzylpiperidin-4-yl)amino]-2-fluorophenyl]prop-2-enoate

C22H25FN2O2 — CID 19030770

IUPACmethyl (E)-3-[5-[(1-benzylpiperidin-4-yl)amino]-2-fluorophenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(NC2CCN(Cc3ccccc3)CC2)ccc1F
InChIInChI=1S/C22H25FN2O2/c1-27-22(26)10-7-18-15-20(8-9-21(18)23)24-19-11-13-25(14-12-19)16-17-5-3-2-4-6-17/h2-10,15,19,24H,11-14,16H2,1H3/b10-7+
InChIKeyWCNZIVLITSVBJT-JXMROGBWSA-N
MW368.45 g/mol
LogP4.09
Rot. Bonds6

About methyl (E)-3-[5-[(1-benzylpiperidin-4-yl)amino]-2-fluorophenyl]prop-2-enoate

methyl (E)-3-[5-[(1-benzylpiperidin-4-yl)amino]-2-fluorophenyl]prop-2-enoate (PubChem CID 19030770) has the molecular formula C22H25FN2O2 and a molecular weight of 368.45 g/mol. Its IUPAC name is methyl (E)-3-[5-[(1-benzylpiperidin-4-yl)amino]-2-fluorophenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[5-[(1-benzylpiperidin-4-yl)amino]-2-fluorophenyl]prop-2-enoate
PubChem CID19030770
Molecular FormulaC22H25FN2O2
Molecular Weight368.45 g/mol
Exact Mass368.19
IUPAC Namemethyl (E)-3-[5-[(1-benzylpiperidin-4-yl)amino]-2-fluorophenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(NC2CCN(Cc3ccccc3)CC2)ccc1F
InChIInChI=1S/C22H25FN2O2/c1-27-22(26)10-7-18-15-20(8-9-21(18)23)24-19-11-13-25(14-12-19)16-17-5-3-2-4-6-17/h2-10,15,19,24H,11-14,16H2,1H3/b10-7+
InChIKeyWCNZIVLITSVBJT-JXMROGBWSA-N
XLogP4.09
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[5-[(1-benzylpiperidin-4-yl)amino]-2-fluorophenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[5-[(1-benzylpiperidin-4-yl)amino]-2-fluorophenyl]prop-2-enoate (CID 19030770) is methyl (E)-3-[5-[(1-benzylpiperidin-4-yl)amino]-2-fluorophenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[5-[(1-benzylpiperidin-4-yl)amino]-2-fluorophenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[5-[(1-benzylpiperidin-4-yl)amino]-2-fluorophenyl]prop-2-enoate is COC(=O)/C=C/c1cc(NC2CCN(Cc3ccccc3)CC2)ccc1F.
What is the InChIKey of methyl (E)-3-[5-[(1-benzylpiperidin-4-yl)amino]-2-fluorophenyl]prop-2-enoate?
The InChIKey is WCNZIVLITSVBJT-JXMROGBWSA-N. The full InChI is InChI=1S/C22H25FN2O2/c1-27-22(26)10-7-18-15-20(8-9-21(18)23)24-19-11-13-25(14-12-19)16-17-5-3-2-4-6-17/h2-10,15,19,24H,11-14,16H2,1H3/b10-7+.
What are the key properties of methyl (E)-3-[5-[(1-benzylpiperidin-4-yl)amino]-2-fluorophenyl]prop-2-enoate?
methyl (E)-3-[5-[(1-benzylpiperidin-4-yl)amino]-2-fluorophenyl]prop-2-enoate has a molecular weight of 368.45 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[5-[(1-benzylpiperidin-4-yl)amino]-2-fluorophenyl]prop-2-enoate is sourced from PubChem (CID 19030770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).