2-[2-(N-benzhydryl-4-methoxyanilino)ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]acetic acid

C28H29N5O4 — CID 22364297

IUPAC2-[2-(N-benzhydryl-4-methoxyanilino)ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]acetic acid
SMILESCOc1ccc(N(CCN(CC(=O)O)C(=O)Cn2cncn2)C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H29N5O4/c1-37-25-14-12-24(13-15-25)33(28(22-8-4-2-5-9-22)23-10-6-3-7-11-23)17-16-31(19-27(35)36)26(34)18-32-21-29-20-30-32/h2-15,20-21,28H,16-19H2,1H3,(H,35,36)
InChIKeyRNQRAJQXGJGIFE-UHFFFAOYSA-N
MW499.57 g/mol
LogP3.50
Rot. Bonds12

About 2-[2-(N-benzhydryl-4-methoxyanilino)ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]acetic acid

2-[2-(N-benzhydryl-4-methoxyanilino)ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]acetic acid (PubChem CID 22364297) has the molecular formula C28H29N5O4 and a molecular weight of 499.57 g/mol. Its IUPAC name is 2-[2-(N-benzhydryl-4-methoxyanilino)ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-(N-benzhydryl-4-methoxyanilino)ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]acetic acid
PubChem CID22364297
Molecular FormulaC28H29N5O4
Molecular Weight499.57 g/mol
Exact Mass499.22
IUPAC Name2-[2-(N-benzhydryl-4-methoxyanilino)ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]acetic acid
SMILESCOc1ccc(N(CCN(CC(=O)O)C(=O)Cn2cncn2)C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H29N5O4/c1-37-25-14-12-24(13-15-25)33(28(22-8-4-2-5-9-22)23-10-6-3-7-11-23)17-16-31(19-27(35)36)26(34)18-32-21-29-20-30-32/h2-15,20-21,28H,16-19H2,1H3,(H,35,36)
InChIKeyRNQRAJQXGJGIFE-UHFFFAOYSA-N
XLogP3.50
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(N-benzhydryl-4-methoxyanilino)ethanol
CID 67427582
N-benzyl-N-(4-methoxyphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 134012327
methyl 2-[ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]acetate
CID 55148837
4-hydroxy-3-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one
CID 10977307
methyl 3-[ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]propanoate
CID 54898636
2-[carboxymethyl-[2-(4-methoxyphenyl)sulfanylacetyl]amino]acetic acid
CID 63651913
2-[ethyl-[2-(4-methoxyphenyl)sulfanylacetyl]amino]acetic acid
CID 54900940
ethyl 2-(N-ethyl-4-methoxyanilino)-4,4-diphenylbut-3-enoate
CID 102204103
2-[N-(carboxymethyl)-4-methoxyanilino]acetic acid
CID 4712243
2-[carboxymethyl-[(4-methoxyphenyl)-methylcarbamoyl]amino]acetic acid
CID 63644464
2-[ethyl-[(4-methoxyphenyl)-methylcarbamoyl]amino]acetic acid
CID 62002689
N-cyclopropyl-N-(1-naphthalen-2-ylethyl)-2-(1,2,4-triazol-1-yl)acetamide
CID 51092582

Frequently Asked Questions

What is the IUPAC name of 2-[2-(N-benzhydryl-4-methoxyanilino)ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]acetic acid?
The IUPAC name of 2-[2-(N-benzhydryl-4-methoxyanilino)ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]acetic acid (CID 22364297) is 2-[2-(N-benzhydryl-4-methoxyanilino)ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[2-(N-benzhydryl-4-methoxyanilino)ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]acetic acid?
The canonical SMILES for 2-[2-(N-benzhydryl-4-methoxyanilino)ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]acetic acid is COc1ccc(N(CCN(CC(=O)O)C(=O)Cn2cncn2)C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[2-(N-benzhydryl-4-methoxyanilino)ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]acetic acid?
The InChIKey is RNQRAJQXGJGIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O4/c1-37-25-14-12-24(13-15-25)33(28(22-8-4-2-5-9-22)23-10-6-3-7-11-23)17-16-31(19-27(35)36)26(34)18-32-21-29-20-30-32/h2-15,20-21,28H,16-19H2,1H3,(H,35,36).
What are the key properties of 2-[2-(N-benzhydryl-4-methoxyanilino)ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]acetic acid?
2-[2-(N-benzhydryl-4-methoxyanilino)ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]acetic acid has a molecular weight of 499.57 g/mol, XLogP of 3.50, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(N-benzhydryl-4-methoxyanilino)ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]acetic acid is sourced from PubChem (CID 22364297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).