6-[5-(2,5-diamino-5-oxopentoxy)-2-fluorophenyl]-N-methylhexanamide

C18H28FN3O3 — CID 155706907

IUPAC6-[5-(2,5-diamino-5-oxopentoxy)-2-fluorophenyl]-N-methylhexanamide
SMILESCNC(=O)CCCCCc1cc(OCC(N)CCC(N)=O)ccc1F
InChIInChI=1S/C18H28FN3O3/c1-22-18(24)6-4-2-3-5-13-11-15(8-9-16(13)19)25-12-14(20)7-10-17(21)23/h8-9,11,14H,2-7,10,12,20H2,1H3,(H2,21,23)(H,22,24)
InChIKeyZLFQGTKVJKQWKN-UHFFFAOYSA-N
MW353.44 g/mol
LogP1.65
Rot. Bonds12

About 6-[5-(2,5-diamino-5-oxopentoxy)-2-fluorophenyl]-N-methylhexanamide

6-[5-(2,5-diamino-5-oxopentoxy)-2-fluorophenyl]-N-methylhexanamide (PubChem CID 155706907) has the molecular formula C18H28FN3O3 and a molecular weight of 353.44 g/mol. Its IUPAC name is 6-[5-(2,5-diamino-5-oxopentoxy)-2-fluorophenyl]-N-methylhexanamide.

Molecular Properties

Compound Name6-[5-(2,5-diamino-5-oxopentoxy)-2-fluorophenyl]-N-methylhexanamide
PubChem CID155706907
Molecular FormulaC18H28FN3O3
Molecular Weight353.44 g/mol
Exact Mass353.21
IUPAC Name6-[5-(2,5-diamino-5-oxopentoxy)-2-fluorophenyl]-N-methylhexanamide
SMILESCNC(=O)CCCCCc1cc(OCC(N)CCC(N)=O)ccc1F
InChIInChI=1S/C18H28FN3O3/c1-22-18(24)6-4-2-3-5-13-11-15(8-9-16(13)19)25-12-14(20)7-10-17(21)23/h8-9,11,14H,2-7,10,12,20H2,1H3,(H2,21,23)(H,22,24)
InChIKeyZLFQGTKVJKQWKN-UHFFFAOYSA-N
XLogP1.65
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-[2-chloro-3-[5-(methylamino)-5-oxopentyl]phenoxy]pentanamide
CID 155706657
(4S)-4-amino-5-[3-[2-(methylamino)-2-oxoethyl]phenoxy]pentanamide
CID 155190029
8-(2-fluoro-5-propoxyphenyl)-2-methyloctan-3-one
CID 157048856
3-(3-bromo-4-fluorophenoxy)-N-methylpropanamide
CID 83232920
4-(4-amino-3-methylphenoxy)-N-methylbutanamide
CID 63892855
6-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-5-chloro-2-fluorophenyl]hexanoic acid
CID 167653385
6-[3-[(2S)-5-amino-2-formamido-5-oxopentoxy]-2-fluoro-6-methylphenyl]hexanamide
CID 170207701
6-[3-(5-amino-2-formamido-5-oxopentoxy)-6-fluoro-2-methylphenyl]hexanamide
CID 155707244
4-[2-(2-aminoethyl)-4-fluorophenoxy]-N-methylbutanamide
CID 107700545
3-(2-fluoro-5-formamidophenyl)-N-methylpropanamide
CID 143980499
3-(4-hydroxyphenoxy)-N-methylpropanamide;octadecanamide
CID 18183865
(5R)-4-amino-5-[[2-methyl-4-[5-(methylamino)-5-oxopentyl]phenyl]methoxy]hexanamide;(Z)-but-2-ene;methanethiol
CID 155706975

Frequently Asked Questions

What is the IUPAC name of 6-[5-(2,5-diamino-5-oxopentoxy)-2-fluorophenyl]-N-methylhexanamide?
The IUPAC name of 6-[5-(2,5-diamino-5-oxopentoxy)-2-fluorophenyl]-N-methylhexanamide (CID 155706907) is 6-[5-(2,5-diamino-5-oxopentoxy)-2-fluorophenyl]-N-methylhexanamide.
What is the SMILES notation for 6-[5-(2,5-diamino-5-oxopentoxy)-2-fluorophenyl]-N-methylhexanamide?
The canonical SMILES for 6-[5-(2,5-diamino-5-oxopentoxy)-2-fluorophenyl]-N-methylhexanamide is CNC(=O)CCCCCc1cc(OCC(N)CCC(N)=O)ccc1F.
What is the InChIKey of 6-[5-(2,5-diamino-5-oxopentoxy)-2-fluorophenyl]-N-methylhexanamide?
The InChIKey is ZLFQGTKVJKQWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN3O3/c1-22-18(24)6-4-2-3-5-13-11-15(8-9-16(13)19)25-12-14(20)7-10-17(21)23/h8-9,11,14H,2-7,10,12,20H2,1H3,(H2,21,23)(H,22,24).
What are the key properties of 6-[5-(2,5-diamino-5-oxopentoxy)-2-fluorophenyl]-N-methylhexanamide?
6-[5-(2,5-diamino-5-oxopentoxy)-2-fluorophenyl]-N-methylhexanamide has a molecular weight of 353.44 g/mol, XLogP of 1.65, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(2,5-diamino-5-oxopentoxy)-2-fluorophenyl]-N-methylhexanamide is sourced from PubChem (CID 155706907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).