methyl 2,5-difluoro-4-(4-pentyl-1,4-diazepan-1-yl)benzoate

C18H26F2N2O2 — CID 142257983

IUPACmethyl 2,5-difluoro-4-(4-pentyl-1,4-diazepan-1-yl)benzoate
SMILESCCCCCN1CCCN(c2cc(F)c(C(=O)OC)cc2F)CC1
InChIInChI=1S/C18H26F2N2O2/c1-3-4-5-7-21-8-6-9-22(11-10-21)17-13-15(19)14(12-16(17)20)18(23)24-2/h12-13H,3-11H2,1-2H3
InChIKeyAKJDOPANHNMFGV-UHFFFAOYSA-N
MW340.41 g/mol
LogP3.45
Rot. Bonds6

About methyl 2,5-difluoro-4-(4-pentyl-1,4-diazepan-1-yl)benzoate

methyl 2,5-difluoro-4-(4-pentyl-1,4-diazepan-1-yl)benzoate (PubChem CID 142257983) has the molecular formula C18H26F2N2O2 and a molecular weight of 340.41 g/mol. Its IUPAC name is methyl 2,5-difluoro-4-(4-pentyl-1,4-diazepan-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 2,5-difluoro-4-(4-pentyl-1,4-diazepan-1-yl)benzoate
PubChem CID142257983
Molecular FormulaC18H26F2N2O2
Molecular Weight340.41 g/mol
Exact Mass340.20
IUPAC Namemethyl 2,5-difluoro-4-(4-pentyl-1,4-diazepan-1-yl)benzoate
SMILESCCCCCN1CCCN(c2cc(F)c(C(=O)OC)cc2F)CC1
InChIInChI=1S/C18H26F2N2O2/c1-3-4-5-7-21-8-6-9-22(11-10-21)17-13-15(19)14(12-16(17)20)18(23)24-2/h12-13H,3-11H2,1-2H3
InChIKeyAKJDOPANHNMFGV-UHFFFAOYSA-N
XLogP3.45
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2,5-difluoro-4-(4-pentyl-1,4-diazepan-1-yl)benzoate?
The IUPAC name of methyl 2,5-difluoro-4-(4-pentyl-1,4-diazepan-1-yl)benzoate (CID 142257983) is methyl 2,5-difluoro-4-(4-pentyl-1,4-diazepan-1-yl)benzoate.
What is the SMILES notation for methyl 2,5-difluoro-4-(4-pentyl-1,4-diazepan-1-yl)benzoate?
The canonical SMILES for methyl 2,5-difluoro-4-(4-pentyl-1,4-diazepan-1-yl)benzoate is CCCCCN1CCCN(c2cc(F)c(C(=O)OC)cc2F)CC1.
What is the InChIKey of methyl 2,5-difluoro-4-(4-pentyl-1,4-diazepan-1-yl)benzoate?
The InChIKey is AKJDOPANHNMFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2N2O2/c1-3-4-5-7-21-8-6-9-22(11-10-21)17-13-15(19)14(12-16(17)20)18(23)24-2/h12-13H,3-11H2,1-2H3.
What are the key properties of methyl 2,5-difluoro-4-(4-pentyl-1,4-diazepan-1-yl)benzoate?
methyl 2,5-difluoro-4-(4-pentyl-1,4-diazepan-1-yl)benzoate has a molecular weight of 340.41 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-difluoro-4-(4-pentyl-1,4-diazepan-1-yl)benzoate is sourced from PubChem (CID 142257983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).