N-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-ethyl-N-(2-methoxyethyl)benzotriazole-5-carboxamide

C22H27N5O3 — CID 9204278

IUPACN-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-ethyl-N-(2-methoxyethyl)benzotriazole-5-carboxamide
SMILESCCn1nnc2cc(C(=O)N(CCOC)CC(=O)Nc3cccc(C)c3C)ccc21
InChIInChI=1S/C22H27N5O3/c1-5-27-20-10-9-17(13-19(20)24-25-27)22(29)26(11-12-30-4)14-21(28)23-18-8-6-7-15(2)16(18)3/h6-10,13H,5,11-12,14H2,1-4H3,(H,23,28)
InChIKeyYGICYHFMIJGTFK-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.80
Rot. Bonds8

About N-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-ethyl-N-(2-methoxyethyl)benzotriazole-5-carboxamide

N-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-ethyl-N-(2-methoxyethyl)benzotriazole-5-carboxamide (PubChem CID 9204278) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is N-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-ethyl-N-(2-methoxyethyl)benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-ethyl-N-(2-methoxyethyl)benzotriazole-5-carboxamide
PubChem CID9204278
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC NameN-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-ethyl-N-(2-methoxyethyl)benzotriazole-5-carboxamide
SMILESCCn1nnc2cc(C(=O)N(CCOC)CC(=O)Nc3cccc(C)c3C)ccc21
InChIInChI=1S/C22H27N5O3/c1-5-27-20-10-9-17(13-19(20)24-25-27)22(29)26(11-12-30-4)14-21(28)23-18-8-6-7-15(2)16(18)3/h6-10,13H,5,11-12,14H2,1-4H3,(H,23,28)
InChIKeyYGICYHFMIJGTFK-UHFFFAOYSA-N
XLogP2.80
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-ethyl-N-(2-methoxyethyl)benzotriazole-5-carboxamide?
The IUPAC name of N-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-ethyl-N-(2-methoxyethyl)benzotriazole-5-carboxamide (CID 9204278) is N-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-ethyl-N-(2-methoxyethyl)benzotriazole-5-carboxamide.
What is the SMILES notation for N-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-ethyl-N-(2-methoxyethyl)benzotriazole-5-carboxamide?
The canonical SMILES for N-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-ethyl-N-(2-methoxyethyl)benzotriazole-5-carboxamide is CCn1nnc2cc(C(=O)N(CCOC)CC(=O)Nc3cccc(C)c3C)ccc21.
What is the InChIKey of N-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-ethyl-N-(2-methoxyethyl)benzotriazole-5-carboxamide?
The InChIKey is YGICYHFMIJGTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-5-27-20-10-9-17(13-19(20)24-25-27)22(29)26(11-12-30-4)14-21(28)23-18-8-6-7-15(2)16(18)3/h6-10,13H,5,11-12,14H2,1-4H3,(H,23,28).
What are the key properties of N-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-ethyl-N-(2-methoxyethyl)benzotriazole-5-carboxamide?
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-ethyl-N-(2-methoxyethyl)benzotriazole-5-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-ethyl-N-(2-methoxyethyl)benzotriazole-5-carboxamide is sourced from PubChem (CID 9204278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).