1-ethyl-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzotriazole-5-carboxamide

C21H22N6O3 — CID 135768656

IUPAC1-ethyl-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzotriazole-5-carboxamide
SMILESCCn1nnc2cc(C(=O)N(CCOC)Cc3nc4ccccc4c(=O)[nH]3)ccc21
InChIInChI=1S/C21H22N6O3/c1-3-27-18-9-8-14(12-17(18)24-25-27)21(29)26(10-11-30-2)13-19-22-16-7-5-4-6-15(16)20(28)23-19/h4-9,12H,3,10-11,13H2,1-2H3,(H,22,23,28)
InChIKeyUBCPGGWWUQZJEQ-UHFFFAOYSA-N
MW406.45 g/mol
LogP1.98
Rot. Bonds7

About 1-ethyl-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzotriazole-5-carboxamide

1-ethyl-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzotriazole-5-carboxamide (PubChem CID 135768656) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is 1-ethyl-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzotriazole-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzotriazole-5-carboxamide
PubChem CID135768656
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC Name1-ethyl-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzotriazole-5-carboxamide
SMILESCCn1nnc2cc(C(=O)N(CCOC)Cc3nc4ccccc4c(=O)[nH]3)ccc21
InChIInChI=1S/C21H22N6O3/c1-3-27-18-9-8-14(12-17(18)24-25-27)21(29)26(10-11-30-2)13-19-22-16-7-5-4-6-15(16)20(28)23-19/h4-9,12H,3,10-11,13H2,1-2H3,(H,22,23,28)
InChIKeyUBCPGGWWUQZJEQ-UHFFFAOYSA-N
XLogP1.98
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzotriazole-5-carboxamide?
The IUPAC name of 1-ethyl-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzotriazole-5-carboxamide (CID 135768656) is 1-ethyl-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzotriazole-5-carboxamide.
What is the SMILES notation for 1-ethyl-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzotriazole-5-carboxamide?
The canonical SMILES for 1-ethyl-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzotriazole-5-carboxamide is CCn1nnc2cc(C(=O)N(CCOC)Cc3nc4ccccc4c(=O)[nH]3)ccc21.
What is the InChIKey of 1-ethyl-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzotriazole-5-carboxamide?
The InChIKey is UBCPGGWWUQZJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3/c1-3-27-18-9-8-14(12-17(18)24-25-27)21(29)26(10-11-30-2)13-19-22-16-7-5-4-6-15(16)20(28)23-19/h4-9,12H,3,10-11,13H2,1-2H3,(H,22,23,28).
What are the key properties of 1-ethyl-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzotriazole-5-carboxamide?
1-ethyl-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzotriazole-5-carboxamide has a molecular weight of 406.45 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzotriazole-5-carboxamide is sourced from PubChem (CID 135768656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).