N-[1-(4-fluorophenyl)-3-methylbutyl]-2-(3-formamidopropyl)-5-(phenoxymethyl)benzamide

C29H33FN2O3 — CID 23017421

IUPACN-[1-(4-fluorophenyl)-3-methylbutyl]-2-(3-formamidopropyl)-5-(phenoxymethyl)benzamide
SMILESCC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCCNC=O)c1ccc(F)cc1
InChIInChI=1S/C29H33FN2O3/c1-21(2)17-28(24-12-14-25(30)15-13-24)32-29(34)27-18-22(19-35-26-8-4-3-5-9-26)10-11-23(27)7-6-16-31-20-33/h3-5,8-15,18,20-21,28H,6-7,16-17,19H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyHMENWVKIVXGOIT-UHFFFAOYSA-N
MW476.59 g/mol
LogP5.60
Rot. Bonds13

About N-[1-(4-fluorophenyl)-3-methylbutyl]-2-(3-formamidopropyl)-5-(phenoxymethyl)benzamide

N-[1-(4-fluorophenyl)-3-methylbutyl]-2-(3-formamidopropyl)-5-(phenoxymethyl)benzamide (PubChem CID 23017421) has the molecular formula C29H33FN2O3 and a molecular weight of 476.59 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)-3-methylbutyl]-2-(3-formamidopropyl)-5-(phenoxymethyl)benzamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)-3-methylbutyl]-2-(3-formamidopropyl)-5-(phenoxymethyl)benzamide
PubChem CID23017421
Molecular FormulaC29H33FN2O3
Molecular Weight476.59 g/mol
Exact Mass476.25
IUPAC NameN-[1-(4-fluorophenyl)-3-methylbutyl]-2-(3-formamidopropyl)-5-(phenoxymethyl)benzamide
SMILESCC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCCNC=O)c1ccc(F)cc1
InChIInChI=1S/C29H33FN2O3/c1-21(2)17-28(24-12-14-25(30)15-13-24)32-29(34)27-18-22(19-35-26-8-4-3-5-9-26)10-11-23(27)7-6-16-31-20-33/h3-5,8-15,18,20-21,28H,6-7,16-17,19H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyHMENWVKIVXGOIT-UHFFFAOYSA-N
XLogP5.60
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.59
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-fluorophenyl)-3-methylbutyl]-2-[3-oxo-3-[(4-phenylphenyl)sulfonylamino]propyl]-5-(phenoxymethyl)benzamide
CID 23017603
N-[1-(4-fluorophenyl)-3-methylbutyl]-2-[3-[(4-methylsulfonylphenyl)sulfonylamino]-3-oxopropyl]-5-(phenoxymethyl)benzamide
CID 23017775
N-[1-(4-chloro-2-fluorophenyl)-3-methylbutyl]-5-(phenoxymethyl)-2-propylbenzamide
CID 142213902
3-[2-[[3-methyl-1-(3,4,5-trimethoxyphenyl)butyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
CID 23017381
3-[4-[(2-methylphenoxy)methyl]-2-[(3-methyl-1-phenylbutyl)carbamoyl]phenyl]propanoic acid
CID 23017368
2-butyl-N-[1-(3,5-dimethylphenyl)-3-methylbutyl]-5-phenylmethoxybenzamide
CID 142214087
3-[4-(phenoxymethyl)-2-(1-phenylpropylcarbamoyl)phenyl]propanoic acid
CID 23016747
3-[2-[[1-(2,3-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
CID 23017631
3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(5-fluoro-2-methylphenoxy)methyl]phenyl]propanoic acid
CID 10481277
3-[2-[[1-(4-ethylthiophen-2-yl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
CID 23016811
N-[1-(3,4-dimethylphenyl)-3-methylbutyl]-3-(phenoxymethyl)benzamide
CID 141063928
2-(4-fluorophenyl)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 92738396

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)-3-methylbutyl]-2-(3-formamidopropyl)-5-(phenoxymethyl)benzamide?
The IUPAC name of N-[1-(4-fluorophenyl)-3-methylbutyl]-2-(3-formamidopropyl)-5-(phenoxymethyl)benzamide (CID 23017421) is N-[1-(4-fluorophenyl)-3-methylbutyl]-2-(3-formamidopropyl)-5-(phenoxymethyl)benzamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)-3-methylbutyl]-2-(3-formamidopropyl)-5-(phenoxymethyl)benzamide?
The canonical SMILES for N-[1-(4-fluorophenyl)-3-methylbutyl]-2-(3-formamidopropyl)-5-(phenoxymethyl)benzamide is CC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCCNC=O)c1ccc(F)cc1.
What is the InChIKey of N-[1-(4-fluorophenyl)-3-methylbutyl]-2-(3-formamidopropyl)-5-(phenoxymethyl)benzamide?
The InChIKey is HMENWVKIVXGOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN2O3/c1-21(2)17-28(24-12-14-25(30)15-13-24)32-29(34)27-18-22(19-35-26-8-4-3-5-9-26)10-11-23(27)7-6-16-31-20-33/h3-5,8-15,18,20-21,28H,6-7,16-17,19H2,1-2H3,(H,31,33)(H,32,34).
What are the key properties of N-[1-(4-fluorophenyl)-3-methylbutyl]-2-(3-formamidopropyl)-5-(phenoxymethyl)benzamide?
N-[1-(4-fluorophenyl)-3-methylbutyl]-2-(3-formamidopropyl)-5-(phenoxymethyl)benzamide has a molecular weight of 476.59 g/mol, XLogP of 5.60, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)-3-methylbutyl]-2-(3-formamidopropyl)-5-(phenoxymethyl)benzamide is sourced from PubChem (CID 23017421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).