4-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)-3-methoxybutanamide;hydrochloride

C19H22ClFN2O4 — CID 120591840

IUPAC4-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)-3-methoxybutanamide;hydrochloride
SMILESCOC(CN)CC(=O)N(Cc1ccc2c(c1)OCO2)c1ccc(F)cc1.Cl
InChIInChI=1S/C19H21FN2O4.ClH/c1-24-16(10-21)9-19(23)22(15-5-3-14(20)4-6-15)11-13-2-7-17-18(8-13)26-12-25-17;/h2-8,16H,9-12,21H2,1H3;1H
InChIKeyIXJSYILTYCNPII-UHFFFAOYSA-N
MW396.85 g/mol
LogP2.87
Rot. Bonds7

About 4-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)-3-methoxybutanamide;hydrochloride

4-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)-3-methoxybutanamide;hydrochloride (PubChem CID 120591840) has the molecular formula C19H22ClFN2O4 and a molecular weight of 396.85 g/mol. Its IUPAC name is 4-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)-3-methoxybutanamide;hydrochloride.

Molecular Properties

Compound Name4-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)-3-methoxybutanamide;hydrochloride
PubChem CID120591840
Molecular FormulaC19H22ClFN2O4
Molecular Weight396.85 g/mol
Exact Mass396.13
IUPAC Name4-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)-3-methoxybutanamide;hydrochloride
SMILESCOC(CN)CC(=O)N(Cc1ccc2c(c1)OCO2)c1ccc(F)cc1.Cl
InChIInChI=1S/C19H21FN2O4.ClH/c1-24-16(10-21)9-19(23)22(15-5-3-14(20)4-6-15)11-13-2-7-17-18(8-13)26-12-25-17;/h2-8,16H,9-12,21H2,1H3;1H
InChIKeyIXJSYILTYCNPII-UHFFFAOYSA-N
XLogP2.87
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.85
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-methoxybutanamide;hydrochloride
CID 120587229
N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)acetamide
CID 56781359
N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)-5-nitrofuran-2-carboxamide
CID 99804713
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)sulfanyl-N-methylacetamide
CID 30510206
N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)piperidine-3-carboxamide
CID 119319750
N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-N-methylbenzamide
CID 46653258
2-[(4-amino-3-methoxybutanoyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)benzamide
CID 120586777
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-[(4-fluorophenyl)methyl]urea
CID 42723712
1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methyl]-1-methylurea
CID 38162398
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
1,3-benzodioxol-5-ylmethyl 2-(4-fluorophenoxy)-3-methylbutanoate
CID 10521496
(3-amino-2-methoxypropyl)-[(4-fluorophenyl)methyl]carbamic acid
CID 70346660

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)-3-methoxybutanamide;hydrochloride?
The IUPAC name of 4-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)-3-methoxybutanamide;hydrochloride (CID 120591840) is 4-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)-3-methoxybutanamide;hydrochloride.
What is the SMILES notation for 4-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)-3-methoxybutanamide;hydrochloride?
The canonical SMILES for 4-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)-3-methoxybutanamide;hydrochloride is COC(CN)CC(=O)N(Cc1ccc2c(c1)OCO2)c1ccc(F)cc1.Cl.
What is the InChIKey of 4-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)-3-methoxybutanamide;hydrochloride?
The InChIKey is IXJSYILTYCNPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O4.ClH/c1-24-16(10-21)9-19(23)22(15-5-3-14(20)4-6-15)11-13-2-7-17-18(8-13)26-12-25-17;/h2-8,16H,9-12,21H2,1H3;1H.
What are the key properties of 4-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)-3-methoxybutanamide;hydrochloride?
4-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)-3-methoxybutanamide;hydrochloride has a molecular weight of 396.85 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)-3-methoxybutanamide;hydrochloride is sourced from PubChem (CID 120591840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).