N-[1-(2,5-difluorophenyl)ethyl]-N-methylazepane-2-carboxamide

C16H22F2N2O — CID 64562272

IUPACN-[1-(2,5-difluorophenyl)ethyl]-N-methylazepane-2-carboxamide
SMILESCC(c1cc(F)ccc1F)N(C)C(=O)C1CCCCCN1
InChIInChI=1S/C16H22F2N2O/c1-11(13-10-12(17)7-8-14(13)18)20(2)16(21)15-6-4-3-5-9-19-15/h7-8,10-11,15,19H,3-6,9H2,1-2H3
InChIKeyGATCGSBLDUXPNS-UHFFFAOYSA-N
MW296.36 g/mol
LogP3.02
Rot. Bonds3

About N-[1-(2,5-difluorophenyl)ethyl]-N-methylazepane-2-carboxamide

N-[1-(2,5-difluorophenyl)ethyl]-N-methylazepane-2-carboxamide (PubChem CID 64562272) has the molecular formula C16H22F2N2O and a molecular weight of 296.36 g/mol. Its IUPAC name is N-[1-(2,5-difluorophenyl)ethyl]-N-methylazepane-2-carboxamide.

Molecular Properties

Compound NameN-[1-(2,5-difluorophenyl)ethyl]-N-methylazepane-2-carboxamide
PubChem CID64562272
Molecular FormulaC16H22F2N2O
Molecular Weight296.36 g/mol
Exact Mass296.17
IUPAC NameN-[1-(2,5-difluorophenyl)ethyl]-N-methylazepane-2-carboxamide
SMILESCC(c1cc(F)ccc1F)N(C)C(=O)C1CCCCCN1
InChIInChI=1S/C16H22F2N2O/c1-11(13-10-12(17)7-8-14(13)18)20(2)16(21)15-6-4-3-5-9-19-15/h7-8,10-11,15,19H,3-6,9H2,1-2H3
InChIKeyGATCGSBLDUXPNS-UHFFFAOYSA-N
XLogP3.02
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(4-fluorophenyl)ethyl]-N-methylpyrrolidine-2-carboxamide
CID 54869659
(2R)-N-[1-(2,5-difluorophenyl)ethyl]piperidine-2-carboxamide
CID 103808929
(2S)-N-[1-(2-chlorophenyl)ethyl]-N-methylpyrrolidine-2-carboxamide
CID 61164109
cis-(1S,3R)-3-[[(1S)-1-(2,5-difluorophenyl)ethyl]-methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 129466151
(2S)-N-(4-fluorophenyl)-N-methylpiperidine-2-carboxamide
CID 103809324
trans-(1S,3S)-3-amino-N-[(1R)-1-(2,5-difluorophenyl)ethyl]-N-methylcyclopentane-1-carboxamide
CID 124515814
cis-(1S,3R)-3-amino-N-[(1R)-1-(2,5-difluorophenyl)ethyl]-N-methylcyclopentane-1-carboxamide
CID 124678581
N-ethyl-N-[1-(4-fluorophenyl)ethyl]azepane-2-carboxamide
CID 64563430
(2R)-N-methyl-N-(1-thiophen-2-ylethyl)piperidine-2-carboxamide
CID 104913432
N-(3,4-difluorophenyl)-N-methylpiperidine-2-carboxamide
CID 115159731
(2R)-N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]piperidine-2-carboxamide
CID 104913311
N-[1-(2,5-difluorophenyl)ethyl]-N-methyl-2-piperidin-4-ylacetamide;hydrochloride
CID 119717502

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-difluorophenyl)ethyl]-N-methylazepane-2-carboxamide?
The IUPAC name of N-[1-(2,5-difluorophenyl)ethyl]-N-methylazepane-2-carboxamide (CID 64562272) is N-[1-(2,5-difluorophenyl)ethyl]-N-methylazepane-2-carboxamide.
What is the SMILES notation for N-[1-(2,5-difluorophenyl)ethyl]-N-methylazepane-2-carboxamide?
The canonical SMILES for N-[1-(2,5-difluorophenyl)ethyl]-N-methylazepane-2-carboxamide is CC(c1cc(F)ccc1F)N(C)C(=O)C1CCCCCN1.
What is the InChIKey of N-[1-(2,5-difluorophenyl)ethyl]-N-methylazepane-2-carboxamide?
The InChIKey is GATCGSBLDUXPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2O/c1-11(13-10-12(17)7-8-14(13)18)20(2)16(21)15-6-4-3-5-9-19-15/h7-8,10-11,15,19H,3-6,9H2,1-2H3.
What are the key properties of N-[1-(2,5-difluorophenyl)ethyl]-N-methylazepane-2-carboxamide?
N-[1-(2,5-difluorophenyl)ethyl]-N-methylazepane-2-carboxamide has a molecular weight of 296.36 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-difluorophenyl)ethyl]-N-methylazepane-2-carboxamide is sourced from PubChem (CID 64562272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).