2-[(3,4-dimethoxyphenyl)methyl]-N-(2-imidazol-1-ylethyl)-N-methyl-1,3-benzoxazole-6-carboxamide

C23H24N4O4 — CID 24817018

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-N-(2-imidazol-1-ylethyl)-N-methyl-1,3-benzoxazole-6-carboxamide
SMILESCOc1ccc(Cc2nc3ccc(C(=O)N(C)CCn4ccnc4)cc3o2)cc1OC
InChIInChI=1S/C23H24N4O4/c1-26(10-11-27-9-8-24-15-27)23(28)17-5-6-18-20(14-17)31-22(25-18)13-16-4-7-19(29-2)21(12-16)30-3/h4-9,12,14-15H,10-11,13H2,1-3H3
InChIKeyZECXOUZDOQRGSR-UHFFFAOYSA-N
MW420.47 g/mol
LogP3.40
Rot. Bonds8

About 2-[(3,4-dimethoxyphenyl)methyl]-N-(2-imidazol-1-ylethyl)-N-methyl-1,3-benzoxazole-6-carboxamide

2-[(3,4-dimethoxyphenyl)methyl]-N-(2-imidazol-1-ylethyl)-N-methyl-1,3-benzoxazole-6-carboxamide (PubChem CID 24817018) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-N-(2-imidazol-1-ylethyl)-N-methyl-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-N-(2-imidazol-1-ylethyl)-N-methyl-1,3-benzoxazole-6-carboxamide
PubChem CID24817018
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-N-(2-imidazol-1-ylethyl)-N-methyl-1,3-benzoxazole-6-carboxamide
SMILESCOc1ccc(Cc2nc3ccc(C(=O)N(C)CCn4ccnc4)cc3o2)cc1OC
InChIInChI=1S/C23H24N4O4/c1-26(10-11-27-9-8-24-15-27)23(28)17-5-6-18-20(14-17)31-22(25-18)13-16-4-7-19(29-2)21(12-16)30-3/h4-9,12,14-15H,10-11,13H2,1-3H3
InChIKeyZECXOUZDOQRGSR-UHFFFAOYSA-N
XLogP3.40
TPSA82.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-N-(2-imidazol-1-ylethyl)-N-methyl-1,3-benzoxazole-6-carboxamide?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-N-(2-imidazol-1-ylethyl)-N-methyl-1,3-benzoxazole-6-carboxamide (CID 24817018) is 2-[(3,4-dimethoxyphenyl)methyl]-N-(2-imidazol-1-ylethyl)-N-methyl-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-N-(2-imidazol-1-ylethyl)-N-methyl-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-N-(2-imidazol-1-ylethyl)-N-methyl-1,3-benzoxazole-6-carboxamide is COc1ccc(Cc2nc3ccc(C(=O)N(C)CCn4ccnc4)cc3o2)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-N-(2-imidazol-1-ylethyl)-N-methyl-1,3-benzoxazole-6-carboxamide?
The InChIKey is ZECXOUZDOQRGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-26(10-11-27-9-8-24-15-27)23(28)17-5-6-18-20(14-17)31-22(25-18)13-16-4-7-19(29-2)21(12-16)30-3/h4-9,12,14-15H,10-11,13H2,1-3H3.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-N-(2-imidazol-1-ylethyl)-N-methyl-1,3-benzoxazole-6-carboxamide?
2-[(3,4-dimethoxyphenyl)methyl]-N-(2-imidazol-1-ylethyl)-N-methyl-1,3-benzoxazole-6-carboxamide has a molecular weight of 420.47 g/mol, XLogP of 3.40, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-N-(2-imidazol-1-ylethyl)-N-methyl-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 24817018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).