[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-(tetrazol-1-yl)benzoate

C24H21N5O4 — CID 2665146

IUPAC[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-(tetrazol-1-yl)benzoate
SMILESCOc1ccc(C)cc1NC(=O)[C@@H](OC(=O)c1ccc(-n2cnnn2)cc1)c1ccccc1
InChIInChI=1S/C24H21N5O4/c1-16-8-13-21(32-2)20(14-16)26-23(30)22(17-6-4-3-5-7-17)33-24(31)18-9-11-19(12-10-18)29-15-25-27-28-29/h3-15,22H,1-2H3,(H,26,30)/t22-/m0/s1
InChIKeyKBAFHBLCOYNOQA-QFIPXVFZSA-N
MW443.46 g/mol
LogP3.52
Rot. Bonds7

About [(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-(tetrazol-1-yl)benzoate

[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-(tetrazol-1-yl)benzoate (PubChem CID 2665146) has the molecular formula C24H21N5O4 and a molecular weight of 443.46 g/mol. Its IUPAC name is [(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-(tetrazol-1-yl)benzoate
PubChem CID2665146
Molecular FormulaC24H21N5O4
Molecular Weight443.46 g/mol
Exact Mass443.16
IUPAC Name[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-(tetrazol-1-yl)benzoate
SMILESCOc1ccc(C)cc1NC(=O)[C@@H](OC(=O)c1ccc(-n2cnnn2)cc1)c1ccccc1
InChIInChI=1S/C24H21N5O4/c1-16-8-13-21(32-2)20(14-16)26-23(30)22(17-6-4-3-5-7-17)33-24(31)18-9-11-19(12-10-18)29-15-25-27-28-29/h3-15,22H,1-2H3,(H,26,30)/t22-/m0/s1
InChIKeyKBAFHBLCOYNOQA-QFIPXVFZSA-N
XLogP3.52
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-(tetrazol-1-yl)benzoate with MolForge

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Related Compounds

[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-methylsulfonylbenzoate
CID 2665441
[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-(dimethylamino)benzoate
CID 7667717
[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8791749
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-(4-methylbenzoyl)benzoate
CID 3518860
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-methylbenzoate
CID 4853970
[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2579975
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-hydroxy-4-methylbenzoate
CID 42966348
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 3-chloro-4,5-dimethoxybenzoate
CID 42978003
(2R)-2-methoxy-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 883174
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate
CID 3600454
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-(benzotriazol-1-yl)acetate
CID 18276877
[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 1H-indazole-3-carboxylate
CID 7649472

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-(tetrazol-1-yl)benzoate?
The IUPAC name of [(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-(tetrazol-1-yl)benzoate (CID 2665146) is [(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-(tetrazol-1-yl)benzoate.
What is the SMILES notation for [(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-(tetrazol-1-yl)benzoate?
The canonical SMILES for [(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-(tetrazol-1-yl)benzoate is COc1ccc(C)cc1NC(=O)[C@@H](OC(=O)c1ccc(-n2cnnn2)cc1)c1ccccc1.
What is the InChIKey of [(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-(tetrazol-1-yl)benzoate?
The InChIKey is KBAFHBLCOYNOQA-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H21N5O4/c1-16-8-13-21(32-2)20(14-16)26-23(30)22(17-6-4-3-5-7-17)33-24(31)18-9-11-19(12-10-18)29-15-25-27-28-29/h3-15,22H,1-2H3,(H,26,30)/t22-/m0/s1.
What are the key properties of [(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-(tetrazol-1-yl)benzoate?
[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-(tetrazol-1-yl)benzoate has a molecular weight of 443.46 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 2665146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).