2-(1-benzyl-1,2,4-triazol-3-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide

C27H29N5O2 — CID 18319715

IUPAC2-(1-benzyl-1,2,4-triazol-3-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide
SMILESO=C(Cc1ncn(Cc2ccccc2)n1)Nc1ccc(CCNCC(O)c2ccccc2)cc1
InChIInChI=1S/C27H29N5O2/c33-25(23-9-5-2-6-10-23)18-28-16-15-21-11-13-24(14-12-21)30-27(34)17-26-29-20-32(31-26)19-22-7-3-1-4-8-22/h1-14,20,25,28,33H,15-19H2,(H,30,34)
InChIKeyLAXLIGUEHKWTBY-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.37
Rot. Bonds11

About 2-(1-benzyl-1,2,4-triazol-3-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide

2-(1-benzyl-1,2,4-triazol-3-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide (PubChem CID 18319715) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 2-(1-benzyl-1,2,4-triazol-3-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(1-benzyl-1,2,4-triazol-3-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide
PubChem CID18319715
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name2-(1-benzyl-1,2,4-triazol-3-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide
SMILESO=C(Cc1ncn(Cc2ccccc2)n1)Nc1ccc(CCNCC(O)c2ccccc2)cc1
InChIInChI=1S/C27H29N5O2/c33-25(23-9-5-2-6-10-23)18-28-16-15-21-11-13-24(14-12-21)30-27(34)17-26-29-20-32(31-26)19-22-7-3-1-4-8-22/h1-14,20,25,28,33H,15-19H2,(H,30,34)
InChIKeyLAXLIGUEHKWTBY-UHFFFAOYSA-N
XLogP3.37
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-benzyl-2-sulfanylidene-1,3-thiazol-4-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide;hydrochloride
CID 18319709
N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-pyridin-2-ylacetamide;hydrochloride
CID 46192969
N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]pyridine-2-carboxamide;dihydrochloride
CID 18319731
2-[1-[(2-fluorophenyl)methyl]imidazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide
CID 139886389
2-(6-amino-2-pyridinyl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide;dihydrochloride
CID 18319828
N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 46192825
2-(4-amino-1,3-thiazol-2-yl)-N-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide
CID 125418925
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide;dihydrochloride
CID 140665357
2-[1-[(4-fluorophenyl)methyl]-4-methylimidazol-2-yl]-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide;dihydrochloride
CID 18319769
2-[1-[(2,6-difluorophenyl)methyl]imidazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide;dihydrochloride
CID 139886347
N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-2-[1-[(3,4,5-trifluorophenyl)methyl]imidazol-2-yl]acetamide;dihydrochloride
CID 18319850
2-(2-acetamido-1,3-thiazol-4-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide
CID 18319845

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-1,2,4-triazol-3-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide?
The IUPAC name of 2-(1-benzyl-1,2,4-triazol-3-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide (CID 18319715) is 2-(1-benzyl-1,2,4-triazol-3-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide.
What is the SMILES notation for 2-(1-benzyl-1,2,4-triazol-3-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide?
The canonical SMILES for 2-(1-benzyl-1,2,4-triazol-3-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide is O=C(Cc1ncn(Cc2ccccc2)n1)Nc1ccc(CCNCC(O)c2ccccc2)cc1.
What is the InChIKey of 2-(1-benzyl-1,2,4-triazol-3-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide?
The InChIKey is LAXLIGUEHKWTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c33-25(23-9-5-2-6-10-23)18-28-16-15-21-11-13-24(14-12-21)30-27(34)17-26-29-20-32(31-26)19-22-7-3-1-4-8-22/h1-14,20,25,28,33H,15-19H2,(H,30,34).
What are the key properties of 2-(1-benzyl-1,2,4-triazol-3-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide?
2-(1-benzyl-1,2,4-triazol-3-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide has a molecular weight of 455.56 g/mol, XLogP of 3.37, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-1,2,4-triazol-3-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide is sourced from PubChem (CID 18319715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).