methyl 3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(4,4-difluoroazepan-1-yl)-2-methylbenzoate

C19H25F2N3O2 — CID 176694033

IUPACmethyl 3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(4,4-difluoroazepan-1-yl)-2-methylbenzoate
SMILESC/N=C/C(=C\N)c1ccc(N2CCCC(F)(F)CC2)c(C(=O)OC)c1C
InChIInChI=1S/C19H25F2N3O2/c1-13-15(14(11-22)12-23-2)5-6-16(17(13)18(25)26-3)24-9-4-7-19(20,21)8-10-24/h5-6,11-12H,4,7-10,22H2,1-3H3/b14-11+,23-12+
InChIKeyJHPPFWOIYLSSIZ-LIFCFNOESA-N
MW365.42 g/mol
LogP3.41
Rot. Bonds4

About methyl 3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(4,4-difluoroazepan-1-yl)-2-methylbenzoate

methyl 3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(4,4-difluoroazepan-1-yl)-2-methylbenzoate (PubChem CID 176694033) has the molecular formula C19H25F2N3O2 and a molecular weight of 365.42 g/mol. Its IUPAC name is methyl 3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(4,4-difluoroazepan-1-yl)-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(4,4-difluoroazepan-1-yl)-2-methylbenzoate
PubChem CID176694033
Molecular FormulaC19H25F2N3O2
Molecular Weight365.42 g/mol
Exact Mass365.19
IUPAC Namemethyl 3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(4,4-difluoroazepan-1-yl)-2-methylbenzoate
SMILESC/N=C/C(=C\N)c1ccc(N2CCCC(F)(F)CC2)c(C(=O)OC)c1C
InChIInChI=1S/C19H25F2N3O2/c1-13-15(14(11-22)12-23-2)5-6-16(17(13)18(25)26-3)24-9-4-7-19(20,21)8-10-24/h5-6,11-12H,4,7-10,22H2,1-3H3/b14-11+,23-12+
InChIKeyJHPPFWOIYLSSIZ-LIFCFNOESA-N
XLogP3.41
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(4,4-difluoroazepan-1-yl)-2-methylbenzoate?
The IUPAC name of methyl 3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(4,4-difluoroazepan-1-yl)-2-methylbenzoate (CID 176694033) is methyl 3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(4,4-difluoroazepan-1-yl)-2-methylbenzoate.
What is the SMILES notation for methyl 3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(4,4-difluoroazepan-1-yl)-2-methylbenzoate?
The canonical SMILES for methyl 3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(4,4-difluoroazepan-1-yl)-2-methylbenzoate is C/N=C/C(=C\N)c1ccc(N2CCCC(F)(F)CC2)c(C(=O)OC)c1C.
What is the InChIKey of methyl 3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(4,4-difluoroazepan-1-yl)-2-methylbenzoate?
The InChIKey is JHPPFWOIYLSSIZ-LIFCFNOESA-N. The full InChI is InChI=1S/C19H25F2N3O2/c1-13-15(14(11-22)12-23-2)5-6-16(17(13)18(25)26-3)24-9-4-7-19(20,21)8-10-24/h5-6,11-12H,4,7-10,22H2,1-3H3/b14-11+,23-12+.
What are the key properties of methyl 3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(4,4-difluoroazepan-1-yl)-2-methylbenzoate?
methyl 3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(4,4-difluoroazepan-1-yl)-2-methylbenzoate has a molecular weight of 365.42 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(4,4-difluoroazepan-1-yl)-2-methylbenzoate is sourced from PubChem (CID 176694033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).