methyl 6-[4-(4-carbamimidoyl-3-fluorophenyl)phenoxy]hexanoate;hydrochloride

C20H24ClFN2O3 — CID 67576291

IUPACmethyl 6-[4-(4-carbamimidoyl-3-fluorophenyl)phenoxy]hexanoate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(-c2ccc(OCCCCCC(=O)OC)cc2)cc1F
InChIInChI=1S/C20H23FN2O3.ClH/c1-25-19(24)5-3-2-4-12-26-16-9-6-14(7-10-16)15-8-11-17(20(22)23)18(21)13-15;/h6-11,13H,2-5,12H2,1H3,(H3,22,23);1H
InChIKeyDWBCCYPZCRPINP-UHFFFAOYSA-N
MW394.87 g/mol
LogP4.31
Rot. Bonds9

About methyl 6-[4-(4-carbamimidoyl-3-fluorophenyl)phenoxy]hexanoate;hydrochloride

methyl 6-[4-(4-carbamimidoyl-3-fluorophenyl)phenoxy]hexanoate;hydrochloride (PubChem CID 67576291) has the molecular formula C20H24ClFN2O3 and a molecular weight of 394.87 g/mol. Its IUPAC name is methyl 6-[4-(4-carbamimidoyl-3-fluorophenyl)phenoxy]hexanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 6-[4-(4-carbamimidoyl-3-fluorophenyl)phenoxy]hexanoate;hydrochloride
PubChem CID67576291
Molecular FormulaC20H24ClFN2O3
Molecular Weight394.87 g/mol
Exact Mass394.15
IUPAC Namemethyl 6-[4-(4-carbamimidoyl-3-fluorophenyl)phenoxy]hexanoate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(-c2ccc(OCCCCCC(=O)OC)cc2)cc1F
InChIInChI=1S/C20H23FN2O3.ClH/c1-25-19(24)5-3-2-4-12-26-16-9-6-14(7-10-16)15-8-11-17(20(22)23)18(21)13-15;/h6-11,13H,2-5,12H2,1H3,(H3,22,23);1H
InChIKeyDWBCCYPZCRPINP-UHFFFAOYSA-N
XLogP4.31
TPSA85.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.87
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 10-[4-(4-hydroxyphenyl)phenoxy]decanoate
CID 139088543
2-fluoro-4-(4-nonoxyphenyl)benzoic acid
CID 56621953
methyl 6-[2-(benzenesulfonamido)-4-(4-carbamimidoylphenyl)phenoxy]hexanoate;hydrochloride
CID 67576903
methyl 11-(4-iodophenoxy)undecanoate
CID 58773804
methyl 6-[2-[2-[6-[3-[(1R)-1-aminoethyl]-4-fluorophenoxy]hexoxy]ethoxy]ethoxy]hexanoate
CID 164592691
ethyl 5-[4-[3-fluoro-4-(4-hexylphenyl)phenyl]phenoxy]pentanoate
CID 101062327
ethyl 4-(4-carbamimidoylphenoxy)butanoate
CID 23371394
methyl 4-[4-(4-iodophenyl)phenoxy]butanoate
CID 43378252
2-fluoro-4-(4-undec-10-enoxyphenyl)benzoic acid
CID 139786123
methyl 10-(4-nitrophenoxy)decanoate
CID 100972359
2-bromo-4-heptoxybenzenecarboximidamide
CID 107279546
2-bromo-4-octoxybenzenecarboximidamide
CID 107279553

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-(4-carbamimidoyl-3-fluorophenyl)phenoxy]hexanoate;hydrochloride?
The IUPAC name of methyl 6-[4-(4-carbamimidoyl-3-fluorophenyl)phenoxy]hexanoate;hydrochloride (CID 67576291) is methyl 6-[4-(4-carbamimidoyl-3-fluorophenyl)phenoxy]hexanoate;hydrochloride.
What is the SMILES notation for methyl 6-[4-(4-carbamimidoyl-3-fluorophenyl)phenoxy]hexanoate;hydrochloride?
The canonical SMILES for methyl 6-[4-(4-carbamimidoyl-3-fluorophenyl)phenoxy]hexanoate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(-c2ccc(OCCCCCC(=O)OC)cc2)cc1F.
What is the InChIKey of methyl 6-[4-(4-carbamimidoyl-3-fluorophenyl)phenoxy]hexanoate;hydrochloride?
The InChIKey is DWBCCYPZCRPINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O3.ClH/c1-25-19(24)5-3-2-4-12-26-16-9-6-14(7-10-16)15-8-11-17(20(22)23)18(21)13-15;/h6-11,13H,2-5,12H2,1H3,(H3,22,23);1H.
What are the key properties of methyl 6-[4-(4-carbamimidoyl-3-fluorophenyl)phenoxy]hexanoate;hydrochloride?
methyl 6-[4-(4-carbamimidoyl-3-fluorophenyl)phenoxy]hexanoate;hydrochloride has a molecular weight of 394.87 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-(4-carbamimidoyl-3-fluorophenyl)phenoxy]hexanoate;hydrochloride is sourced from PubChem (CID 67576291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).