N-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-methyl-1-propan-2-ylbenzotriazole-5-carboxamide

C21H25N5O2 — CID 46296466

IUPACN-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-methyl-1-propan-2-ylbenzotriazole-5-carboxamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)c2ccc3c(c2)nnn3C(C)C)cc1C
InChIInChI=1S/C21H25N5O2/c1-13(2)26-19-9-7-16(11-18(19)23-24-26)21(28)25(5)12-20(27)22-17-8-6-14(3)15(4)10-17/h6-11,13H,12H2,1-5H3,(H,22,27)
InChIKeyXPORWCJUFIBJDM-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.34
Rot. Bonds5

About N-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-methyl-1-propan-2-ylbenzotriazole-5-carboxamide

N-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-methyl-1-propan-2-ylbenzotriazole-5-carboxamide (PubChem CID 46296466) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is N-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-methyl-1-propan-2-ylbenzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-methyl-1-propan-2-ylbenzotriazole-5-carboxamide
PubChem CID46296466
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC NameN-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-methyl-1-propan-2-ylbenzotriazole-5-carboxamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)c2ccc3c(c2)nnn3C(C)C)cc1C
InChIInChI=1S/C21H25N5O2/c1-13(2)26-19-9-7-16(11-18(19)23-24-26)21(28)25(5)12-20(27)22-17-8-6-14(3)15(4)10-17/h6-11,13H,12H2,1-5H3,(H,22,27)
InChIKeyXPORWCJUFIBJDM-UHFFFAOYSA-N
XLogP3.34
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethyl-N-methyl-N-[2-oxo-2-(4-propan-2-ylanilino)ethyl]benzotriazole-5-carboxamide
CID 46296446
N-[2-(4-chloroanilino)-2-oxoethyl]-N,1-dimethylbenzotriazole-5-carboxamide
CID 46296374
1-cyclopentyl-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzotriazole-5-carboxamide
CID 46296501
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-3-methoxy-N,4-dimethylbenzamide
CID 18112252
N-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-N,1-dimethylbenzotriazole-5-carboxamide
CID 46296398
4-[(4-chlorophenyl)sulfonyl-methylamino]-N-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-methylbenzamide
CID 170903973
N-[(2R)-1-(3,4-dimethylanilino)-1-oxopropan-2-yl]-1-propylbenzotriazole-5-carboxamide
CID 95075615
N-[(2S)-1-(3,4-dimethylanilino)-1-oxopropan-2-yl]-1-propylbenzotriazole-5-carboxamide
CID 95075614
N-[2-(2,5-difluoroanilino)-2-oxoethyl]-N,1-dimethylbenzotriazole-5-carboxamide
CID 46296368
N,3,4-trimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]benzamide
CID 9417071
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N,4-dimethyl-3-nitrobenzamide
CID 9418656
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-4-iodo-N-methylbenzamide
CID 31182819

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-methyl-1-propan-2-ylbenzotriazole-5-carboxamide?
The IUPAC name of N-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-methyl-1-propan-2-ylbenzotriazole-5-carboxamide (CID 46296466) is N-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-methyl-1-propan-2-ylbenzotriazole-5-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-methyl-1-propan-2-ylbenzotriazole-5-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-methyl-1-propan-2-ylbenzotriazole-5-carboxamide is Cc1ccc(NC(=O)CN(C)C(=O)c2ccc3c(c2)nnn3C(C)C)cc1C.
What is the InChIKey of N-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-methyl-1-propan-2-ylbenzotriazole-5-carboxamide?
The InChIKey is XPORWCJUFIBJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-13(2)26-19-9-7-16(11-18(19)23-24-26)21(28)25(5)12-20(27)22-17-8-6-14(3)15(4)10-17/h6-11,13H,12H2,1-5H3,(H,22,27).
What are the key properties of N-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-methyl-1-propan-2-ylbenzotriazole-5-carboxamide?
N-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-methyl-1-propan-2-ylbenzotriazole-5-carboxamide has a molecular weight of 379.46 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-methyl-1-propan-2-ylbenzotriazole-5-carboxamide is sourced from PubChem (CID 46296466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).