methyl 6-[(3-fluoro-4-methylphenyl)carbamoylamino]hexanoate

C15H21FN2O3 — CID 86914045

IUPACmethyl 6-[(3-fluoro-4-methylphenyl)carbamoylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)Nc1ccc(C)c(F)c1
InChIInChI=1S/C15H21FN2O3/c1-11-7-8-12(10-13(11)16)18-15(20)17-9-5-3-4-6-14(19)21-2/h7-8,10H,3-6,9H2,1-2H3,(H2,17,18,20)
InChIKeyKBBZROWDXZXMOP-UHFFFAOYSA-N
MW296.34 g/mol
LogP2.99
Rot. Bonds7

About methyl 6-[(3-fluoro-4-methylphenyl)carbamoylamino]hexanoate

methyl 6-[(3-fluoro-4-methylphenyl)carbamoylamino]hexanoate (PubChem CID 86914045) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is methyl 6-[(3-fluoro-4-methylphenyl)carbamoylamino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(3-fluoro-4-methylphenyl)carbamoylamino]hexanoate
PubChem CID86914045
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Namemethyl 6-[(3-fluoro-4-methylphenyl)carbamoylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)Nc1ccc(C)c(F)c1
InChIInChI=1S/C15H21FN2O3/c1-11-7-8-12(10-13(11)16)18-15(20)17-9-5-3-4-6-14(19)21-2/h7-8,10H,3-6,9H2,1-2H3,(H2,17,18,20)
InChIKeyKBBZROWDXZXMOP-UHFFFAOYSA-N
XLogP2.99
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(3-fluoro-4-methylphenyl)carbamoylamino]acetate
CID 43385057
15-[(3,4-difluorophenyl)carbamoylamino]pentadecanoic acid
CID 148926172
methyl 7-[(2,4-dimethylphenyl)carbamoylamino]heptanoate
CID 75526025
methyl 6-[[3-(trifluoromethoxy)phenyl]carbamoylamino]hexanoate
CID 87007664
6-[(3,4-dimethylphenyl)carbamoylamino]hexanoic acid
CID 61190966
ethyl 7-[(3-fluorophenyl)carbamoylamino]heptanoate
CID 52658487
6-[(4-chloro-3-fluorophenyl)carbamoylamino]hexanoic acid
CID 61468358
7-[(4-chloro-3-fluorophenyl)carbamoylamino]heptanoic acid
CID 61468600
methyl 6-[(4-fluoro-2-methoxyphenyl)carbamoylamino]hexanoate
CID 78890634
methyl 6-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111846420
6-amino-N-(3-fluoro-4-methylphenyl)hexanamide
CID 24704997
7-[(3-chloro-4-methylphenyl)carbamoylamino]heptanoic acid
CID 43515072

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3-fluoro-4-methylphenyl)carbamoylamino]hexanoate?
The IUPAC name of methyl 6-[(3-fluoro-4-methylphenyl)carbamoylamino]hexanoate (CID 86914045) is methyl 6-[(3-fluoro-4-methylphenyl)carbamoylamino]hexanoate.
What is the SMILES notation for methyl 6-[(3-fluoro-4-methylphenyl)carbamoylamino]hexanoate?
The canonical SMILES for methyl 6-[(3-fluoro-4-methylphenyl)carbamoylamino]hexanoate is COC(=O)CCCCCNC(=O)Nc1ccc(C)c(F)c1.
What is the InChIKey of methyl 6-[(3-fluoro-4-methylphenyl)carbamoylamino]hexanoate?
The InChIKey is KBBZROWDXZXMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O3/c1-11-7-8-12(10-13(11)16)18-15(20)17-9-5-3-4-6-14(19)21-2/h7-8,10H,3-6,9H2,1-2H3,(H2,17,18,20).
What are the key properties of methyl 6-[(3-fluoro-4-methylphenyl)carbamoylamino]hexanoate?
methyl 6-[(3-fluoro-4-methylphenyl)carbamoylamino]hexanoate has a molecular weight of 296.34 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(3-fluoro-4-methylphenyl)carbamoylamino]hexanoate is sourced from PubChem (CID 86914045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).