1-ethyl-4-(3-fluoro-5-methylanilino)azepane-4-carboxamide

C16H24FN3O — CID 79044709

IUPAC1-ethyl-4-(3-fluoro-5-methylanilino)azepane-4-carboxamide
SMILESCCN1CCCC(Nc2cc(C)cc(F)c2)(C(N)=O)CC1
InChIInChI=1S/C16H24FN3O/c1-3-20-7-4-5-16(6-8-20,15(18)21)19-14-10-12(2)9-13(17)11-14/h9-11,19H,3-8H2,1-2H3,(H2,18,21)
InChIKeyIYUNUTPDWNSLJJ-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.28
Rot. Bonds4

About 1-ethyl-4-(3-fluoro-5-methylanilino)azepane-4-carboxamide

1-ethyl-4-(3-fluoro-5-methylanilino)azepane-4-carboxamide (PubChem CID 79044709) has the molecular formula C16H24FN3O and a molecular weight of 293.39 g/mol. Its IUPAC name is 1-ethyl-4-(3-fluoro-5-methylanilino)azepane-4-carboxamide.

Molecular Properties

Compound Name1-ethyl-4-(3-fluoro-5-methylanilino)azepane-4-carboxamide
PubChem CID79044709
Molecular FormulaC16H24FN3O
Molecular Weight293.39 g/mol
Exact Mass293.19
IUPAC Name1-ethyl-4-(3-fluoro-5-methylanilino)azepane-4-carboxamide
SMILESCCN1CCCC(Nc2cc(C)cc(F)c2)(C(N)=O)CC1
InChIInChI=1S/C16H24FN3O/c1-3-20-7-4-5-16(6-8-20,15(18)21)19-14-10-12(2)9-13(17)11-14/h9-11,19H,3-8H2,1-2H3,(H2,18,21)
InChIKeyIYUNUTPDWNSLJJ-UHFFFAOYSA-N
XLogP2.28
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-ethyl-4-(3-fluoro-5-methylanilino)piperidine-4-carboxylate
CID 79044565
4-(2-bromoanilino)-1-ethylazepane-4-carboxamide
CID 65076343
3-(3-fluoro-5-methylanilino)piperidine-3-carboxamide
CID 79308057
ethyl 4-(3-fluoro-5-methylanilino)oxepane-4-carboxylate
CID 79044727
4-(3-fluoro-5-methylanilino)-1-methylpiperidine-4-carboxylic acid
CID 79049575
4-(2-bromoanilino)-1-ethylpiperidine-4-carboxamide
CID 54892029
4-(3-fluoro-5-methylanilino)-2-propan-2-yloxane-4-carboxamide
CID 79044526
2-ethyl-1-(3-fluoro-5-methylanilino)cyclohexane-1-carboxamide
CID 79055143
1-(3-methylanilino)cyclohexane-1-carboxamide
CID 54892073
methyl 3-(3-fluoro-5-methylanilino)-1-methylpyrrolidine-3-carboxylate
CID 79049796
4-(3-methylanilino)-1-propylazepane-4-carboxylic acid
CID 65075650
1-ethyl-4-(2,2,2-trifluoroethylamino)piperidine-4-carboxamide
CID 54893206

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(3-fluoro-5-methylanilino)azepane-4-carboxamide?
The IUPAC name of 1-ethyl-4-(3-fluoro-5-methylanilino)azepane-4-carboxamide (CID 79044709) is 1-ethyl-4-(3-fluoro-5-methylanilino)azepane-4-carboxamide.
What is the SMILES notation for 1-ethyl-4-(3-fluoro-5-methylanilino)azepane-4-carboxamide?
The canonical SMILES for 1-ethyl-4-(3-fluoro-5-methylanilino)azepane-4-carboxamide is CCN1CCCC(Nc2cc(C)cc(F)c2)(C(N)=O)CC1.
What is the InChIKey of 1-ethyl-4-(3-fluoro-5-methylanilino)azepane-4-carboxamide?
The InChIKey is IYUNUTPDWNSLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3O/c1-3-20-7-4-5-16(6-8-20,15(18)21)19-14-10-12(2)9-13(17)11-14/h9-11,19H,3-8H2,1-2H3,(H2,18,21).
What are the key properties of 1-ethyl-4-(3-fluoro-5-methylanilino)azepane-4-carboxamide?
1-ethyl-4-(3-fluoro-5-methylanilino)azepane-4-carboxamide has a molecular weight of 293.39 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(3-fluoro-5-methylanilino)azepane-4-carboxamide is sourced from PubChem (CID 79044709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).