1-[2-[(4-acetamidophenyl)methylamino]ethyl]-N-(2-methylphenyl)triazole-4-carboxamide

C21H24N6O2 — CID 42498754

IUPAC1-[2-[(4-acetamidophenyl)methylamino]ethyl]-N-(2-methylphenyl)triazole-4-carboxamide
SMILESCC(=O)Nc1ccc(CNCCn2cc(C(=O)Nc3ccccc3C)nn2)cc1
InChIInChI=1S/C21H24N6O2/c1-15-5-3-4-6-19(15)24-21(29)20-14-27(26-25-20)12-11-22-13-17-7-9-18(10-8-17)23-16(2)28/h3-10,14,22H,11-13H2,1-2H3,(H,23,28)(H,24,29)
InChIKeyJLUQECGXGKYCKQ-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.59
Rot. Bonds8

About 1-[2-[(4-acetamidophenyl)methylamino]ethyl]-N-(2-methylphenyl)triazole-4-carboxamide

1-[2-[(4-acetamidophenyl)methylamino]ethyl]-N-(2-methylphenyl)triazole-4-carboxamide (PubChem CID 42498754) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 1-[2-[(4-acetamidophenyl)methylamino]ethyl]-N-(2-methylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-[(4-acetamidophenyl)methylamino]ethyl]-N-(2-methylphenyl)triazole-4-carboxamide
PubChem CID42498754
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name1-[2-[(4-acetamidophenyl)methylamino]ethyl]-N-(2-methylphenyl)triazole-4-carboxamide
SMILESCC(=O)Nc1ccc(CNCCn2cc(C(=O)Nc3ccccc3C)nn2)cc1
InChIInChI=1S/C21H24N6O2/c1-15-5-3-4-6-19(15)24-21(29)20-14-27(26-25-20)12-11-22-13-17-7-9-18(10-8-17)23-16(2)28/h3-10,14,22H,11-13H2,1-2H3,(H,23,28)(H,24,29)
InChIKeyJLUQECGXGKYCKQ-UHFFFAOYSA-N
XLogP2.59
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.59
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

1-[2-(furan-2-ylmethylamino)ethyl]-N-phenyltriazole-4-carboxamide
CID 118758703
1-benzyl-N-(2,3-dimethylphenyl)triazole-4-carboxamide
CID 18146607
5-[(4-chlorophenyl)methylamino]-N-(2-methylphenyl)pyridine-2-carboxamide
CID 109190099
4-(acetamidomethyl)-N-(2-methylphenyl)benzamide
CID 18104261
1-[4-(chloromethyl)phenyl]-3-(2-methylphenyl)urea
CID 22459222
1-benzyl-N-[4-[(2-methoxyphenyl)carbamoyl]phenyl]triazole-4-carboxamide
CID 31031199
5-(ethylamino)-N-(2-methylphenyl)pyridine-2-carboxamide
CID 104640059
3-[(4-acetamidophenyl)methylamino]propanamide
CID 43553315
N-(2-acetamidoethyl)-1-benzyltriazole-4-carboxamide
CID 35052567
N-[4-[(2-pyridin-4-ylethylamino)methyl]phenyl]acetamide
CID 60914057
N-[4-[(2-aminoethylamino)methyl]phenyl]acetamide
CID 60887172
1-[2-[(2S)-1-[(4-acetamidophenyl)methyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
CID 26345856

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-acetamidophenyl)methylamino]ethyl]-N-(2-methylphenyl)triazole-4-carboxamide?
The IUPAC name of 1-[2-[(4-acetamidophenyl)methylamino]ethyl]-N-(2-methylphenyl)triazole-4-carboxamide (CID 42498754) is 1-[2-[(4-acetamidophenyl)methylamino]ethyl]-N-(2-methylphenyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[2-[(4-acetamidophenyl)methylamino]ethyl]-N-(2-methylphenyl)triazole-4-carboxamide?
The canonical SMILES for 1-[2-[(4-acetamidophenyl)methylamino]ethyl]-N-(2-methylphenyl)triazole-4-carboxamide is CC(=O)Nc1ccc(CNCCn2cc(C(=O)Nc3ccccc3C)nn2)cc1.
What is the InChIKey of 1-[2-[(4-acetamidophenyl)methylamino]ethyl]-N-(2-methylphenyl)triazole-4-carboxamide?
The InChIKey is JLUQECGXGKYCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2/c1-15-5-3-4-6-19(15)24-21(29)20-14-27(26-25-20)12-11-22-13-17-7-9-18(10-8-17)23-16(2)28/h3-10,14,22H,11-13H2,1-2H3,(H,23,28)(H,24,29).
What are the key properties of 1-[2-[(4-acetamidophenyl)methylamino]ethyl]-N-(2-methylphenyl)triazole-4-carboxamide?
1-[2-[(4-acetamidophenyl)methylamino]ethyl]-N-(2-methylphenyl)triazole-4-carboxamide has a molecular weight of 392.46 g/mol, XLogP of 2.59, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-acetamidophenyl)methylamino]ethyl]-N-(2-methylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 42498754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).