methyl 5-[[2-(cyclopentylmethoxycarbamoyl)anilino]methyl]-2-fluorobenzoate

C22H25FN2O4 — CID 58989927

IUPACmethyl 5-[[2-(cyclopentylmethoxycarbamoyl)anilino]methyl]-2-fluorobenzoate
SMILESCOC(=O)c1cc(CNc2ccccc2C(=O)NOCC2CCCC2)ccc1F
InChIInChI=1S/C22H25FN2O4/c1-28-22(27)18-12-16(10-11-19(18)23)13-24-20-9-5-4-8-17(20)21(26)25-29-14-15-6-2-3-7-15/h4-5,8-12,15,24H,2-3,6-7,13-14H2,1H3,(H,25,26)
InChIKeyRXSHNYLVVQDWIF-UHFFFAOYSA-N
MW400.45 g/mol
LogP4.08
Rot. Bonds8

About methyl 5-[[2-(cyclopentylmethoxycarbamoyl)anilino]methyl]-2-fluorobenzoate

methyl 5-[[2-(cyclopentylmethoxycarbamoyl)anilino]methyl]-2-fluorobenzoate (PubChem CID 58989927) has the molecular formula C22H25FN2O4 and a molecular weight of 400.45 g/mol. Its IUPAC name is methyl 5-[[2-(cyclopentylmethoxycarbamoyl)anilino]methyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[[2-(cyclopentylmethoxycarbamoyl)anilino]methyl]-2-fluorobenzoate
PubChem CID58989927
Molecular FormulaC22H25FN2O4
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Namemethyl 5-[[2-(cyclopentylmethoxycarbamoyl)anilino]methyl]-2-fluorobenzoate
SMILESCOC(=O)c1cc(CNc2ccccc2C(=O)NOCC2CCCC2)ccc1F
InChIInChI=1S/C22H25FN2O4/c1-28-22(27)18-12-16(10-11-19(18)23)13-24-20-9-5-4-8-17(20)21(26)25-29-14-15-6-2-3-7-15/h4-5,8-12,15,24H,2-3,6-7,13-14H2,1H3,(H,25,26)
InChIKeyRXSHNYLVVQDWIF-UHFFFAOYSA-N
XLogP4.08
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-fluoro-5-[[2-[(4-fluorophenyl)methoxycarbamoyl]anilino]methyl]benzoate
CID 58990052
methyl 2-fluoro-5-[[2-(phenylmethoxycarbamoyl)anilino]methyl]benzoate
CID 58989778
2-[(6-amino-3-pyridinyl)methylamino]-N-(cyclopentylmethoxy)benzamide
CID 87282068
N-(cyclopentylmethoxy)-2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylamino]benzamide
CID 44553345
N-(cyclopentylmethoxy)-2-[[2-(methylcarbamothioylamino)-4-pyridinyl]methylamino]benzamide
CID 44553843
N-(cyclopentylmethoxy)-2-[[2-[methylcarbamoyl(sulfanyl)amino]-4-pyridinyl]methylamino]benzamide
CID 87281685
N-(cyclopentylmethoxy)-2-(oxan-4-ylmethylamino)benzamide
CID 11438981
N-[4-[[2-(cyclopentylmethoxycarbamoyl)anilino]methyl]-2-pyridinyl]pyrrolidine-2-carboxamide
CID 149254025
methyl 2-(cyclopentylmethylamino)benzoate
CID 55030315
methyl 2-(cyclohexylmethylamino)benzoate
CID 43087805
methyl 2-[(5-chloro-2-fluorophenyl)methylamino]benzoate
CID 114841534
N-[[2-(hydroxymethyl)cyclohexyl]methoxy]-2-(pyridin-4-ylmethylamino)benzamide
CID 87281754

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-(cyclopentylmethoxycarbamoyl)anilino]methyl]-2-fluorobenzoate?
The IUPAC name of methyl 5-[[2-(cyclopentylmethoxycarbamoyl)anilino]methyl]-2-fluorobenzoate (CID 58989927) is methyl 5-[[2-(cyclopentylmethoxycarbamoyl)anilino]methyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 5-[[2-(cyclopentylmethoxycarbamoyl)anilino]methyl]-2-fluorobenzoate?
The canonical SMILES for methyl 5-[[2-(cyclopentylmethoxycarbamoyl)anilino]methyl]-2-fluorobenzoate is COC(=O)c1cc(CNc2ccccc2C(=O)NOCC2CCCC2)ccc1F.
What is the InChIKey of methyl 5-[[2-(cyclopentylmethoxycarbamoyl)anilino]methyl]-2-fluorobenzoate?
The InChIKey is RXSHNYLVVQDWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O4/c1-28-22(27)18-12-16(10-11-19(18)23)13-24-20-9-5-4-8-17(20)21(26)25-29-14-15-6-2-3-7-15/h4-5,8-12,15,24H,2-3,6-7,13-14H2,1H3,(H,25,26).
What are the key properties of methyl 5-[[2-(cyclopentylmethoxycarbamoyl)anilino]methyl]-2-fluorobenzoate?
methyl 5-[[2-(cyclopentylmethoxycarbamoyl)anilino]methyl]-2-fluorobenzoate has a molecular weight of 400.45 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-(cyclopentylmethoxycarbamoyl)anilino]methyl]-2-fluorobenzoate is sourced from PubChem (CID 58989927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).