N-(2-aminoethyl)-2-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]benzamide;hydrochloride

C20H23ClFN3O4 — CID 120603923

IUPACN-(2-aminoethyl)-2-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]benzamide;hydrochloride
SMILESCOc1ccc(C(=O)CCC(=O)Nc2ccccc2C(=O)NCCN)cc1F.Cl
InChIInChI=1S/C20H22FN3O4.ClH/c1-28-18-8-6-13(12-15(18)21)17(25)7-9-19(26)24-16-5-3-2-4-14(16)20(27)23-11-10-22;/h2-6,8,12H,7,9-11,22H2,1H3,(H,23,27)(H,24,26);1H
InChIKeySUSQRUROOUBHGE-UHFFFAOYSA-N
MW423.87 g/mol
LogP2.55
Rot. Bonds9

About N-(2-aminoethyl)-2-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]benzamide;hydrochloride

N-(2-aminoethyl)-2-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]benzamide;hydrochloride (PubChem CID 120603923) has the molecular formula C20H23ClFN3O4 and a molecular weight of 423.87 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]benzamide;hydrochloride.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]benzamide;hydrochloride
PubChem CID120603923
Molecular FormulaC20H23ClFN3O4
Molecular Weight423.87 g/mol
Exact Mass423.14
IUPAC NameN-(2-aminoethyl)-2-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]benzamide;hydrochloride
SMILESCOc1ccc(C(=O)CCC(=O)Nc2ccccc2C(=O)NCCN)cc1F.Cl
InChIInChI=1S/C20H22FN3O4.ClH/c1-28-18-8-6-13(12-15(18)21)17(25)7-9-19(26)24-16-5-3-2-4-14(16)20(27)23-11-10-22;/h2-6,8,12H,7,9-11,22H2,1H3,(H,23,27)(H,24,26);1H
InChIKeySUSQRUROOUBHGE-UHFFFAOYSA-N
XLogP2.55
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.87
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-aminoethyl)-2-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]benzamide;hydrochloride
CID 120604472
N-(2-aminoethyl)-3-fluoro-4-methoxybenzamide;hydrochloride
CID 119383983
N-(2-aminoethyl)-2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]benzamide;hydrochloride
CID 120604529
N-(2-aminoethyl)-2-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]benzamide;hydrochloride
CID 120604396
N-(2-amino-2-methylpropyl)-4-(3-fluoro-4-methoxyphenyl)-4-oxobutanamide
CID 119626874
N-(2-aminoethyl)-2-(4,4-dimethylpentanoylamino)benzamide
CID 120604437
N-(2-aminoethyl)-2-[3-(2,3,5-trimethylphenoxy)propanoylamino]benzamide;hydrochloride
CID 120603313
N-[2-(2-aminoethylcarbamoyl)phenyl]-4-cyclopentyloxy-3-methoxybenzamide;hydrochloride
CID 120603998
2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]-N-(2-methylpropyl)benzamide
CID 34731957
N-[2-(2-aminoethylcarbamoyl)phenyl]-3-methoxy-4-(3-methylbutoxy)benzamide
CID 120603434
4-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]butanoic acid
CID 119352903
N-(2-carbamothioylphenyl)-3-fluoro-4-methoxybenzamide
CID 62919051

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]benzamide;hydrochloride?
The IUPAC name of N-(2-aminoethyl)-2-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]benzamide;hydrochloride (CID 120603923) is N-(2-aminoethyl)-2-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]benzamide;hydrochloride.
What is the SMILES notation for N-(2-aminoethyl)-2-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]benzamide;hydrochloride?
The canonical SMILES for N-(2-aminoethyl)-2-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]benzamide;hydrochloride is COc1ccc(C(=O)CCC(=O)Nc2ccccc2C(=O)NCCN)cc1F.Cl.
What is the InChIKey of N-(2-aminoethyl)-2-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]benzamide;hydrochloride?
The InChIKey is SUSQRUROOUBHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O4.ClH/c1-28-18-8-6-13(12-15(18)21)17(25)7-9-19(26)24-16-5-3-2-4-14(16)20(27)23-11-10-22;/h2-6,8,12H,7,9-11,22H2,1H3,(H,23,27)(H,24,26);1H.
What are the key properties of N-(2-aminoethyl)-2-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]benzamide;hydrochloride?
N-(2-aminoethyl)-2-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]benzamide;hydrochloride has a molecular weight of 423.87 g/mol, XLogP of 2.55, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]benzamide;hydrochloride is sourced from PubChem (CID 120603923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).