N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-N-[(4-fluorophenyl)methyl]butanamide

C27H27FN2O4 — CID 133238187

IUPACN-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-N-[(4-fluorophenyl)methyl]butanamide
SMILESCCCC(=O)N(Cc1ccc(F)cc1)C(C(=O)NCc1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C27H27FN2O4/c1-2-6-25(31)30(17-19-9-12-22(28)13-10-19)26(21-7-4-3-5-8-21)27(32)29-16-20-11-14-23-24(15-20)34-18-33-23/h3-5,7-15,26H,2,6,16-18H2,1H3,(H,29,32)
InChIKeyHBYFPQLAXPBRQC-UHFFFAOYSA-N
MW462.52 g/mol
LogP4.74
Rot. Bonds9

About N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-N-[(4-fluorophenyl)methyl]butanamide

N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-N-[(4-fluorophenyl)methyl]butanamide (PubChem CID 133238187) has the molecular formula C27H27FN2O4 and a molecular weight of 462.52 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-N-[(4-fluorophenyl)methyl]butanamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-N-[(4-fluorophenyl)methyl]butanamide
PubChem CID133238187
Molecular FormulaC27H27FN2O4
Molecular Weight462.52 g/mol
Exact Mass462.20
IUPAC NameN-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-N-[(4-fluorophenyl)methyl]butanamide
SMILESCCCC(=O)N(Cc1ccc(F)cc1)C(C(=O)NCc1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C27H27FN2O4/c1-2-6-25(31)30(17-19-9-12-22(28)13-10-19)26(21-7-4-3-5-8-21)27(32)29-16-20-11-14-23-24(15-20)34-18-33-23/h3-5,7-15,26H,2,6,16-18H2,1H3,(H,29,32)
InChIKeyHBYFPQLAXPBRQC-UHFFFAOYSA-N
XLogP4.74
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-N-[(4-methoxyphenyl)methyl]butanamide
CID 133238734
N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-N-[(4-chlorophenyl)methyl]propanamide
CID 133237603
N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-fluorophenyl)methyl]propanamide
CID 133238068
N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]butanamide
CID 133214579
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 133215162
N-benzyl-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-2-phenylacetamide
CID 133238234
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide
CID 133213185
N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]-2-methylpropanamide
CID 133213072
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethoxyphenyl)acetyl]amino]-2-phenylacetamide
CID 133237484
N-[(4-fluorophenyl)methyl]-N-[2-oxo-1-phenyl-2-(propylamino)ethyl]propanamide
CID 133238136
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 132668352
N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133236152

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-N-[(4-fluorophenyl)methyl]butanamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-N-[(4-fluorophenyl)methyl]butanamide (CID 133238187) is N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-N-[(4-fluorophenyl)methyl]butanamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-N-[(4-fluorophenyl)methyl]butanamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-N-[(4-fluorophenyl)methyl]butanamide is CCCC(=O)N(Cc1ccc(F)cc1)C(C(=O)NCc1ccc2c(c1)OCO2)c1ccccc1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-N-[(4-fluorophenyl)methyl]butanamide?
The InChIKey is HBYFPQLAXPBRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O4/c1-2-6-25(31)30(17-19-9-12-22(28)13-10-19)26(21-7-4-3-5-8-21)27(32)29-16-20-11-14-23-24(15-20)34-18-33-23/h3-5,7-15,26H,2,6,16-18H2,1H3,(H,29,32).
What are the key properties of N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-N-[(4-fluorophenyl)methyl]butanamide?
N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-N-[(4-fluorophenyl)methyl]butanamide has a molecular weight of 462.52 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-N-[(4-fluorophenyl)methyl]butanamide is sourced from PubChem (CID 133238187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).