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

C25H25N3O4 — CID 31225037

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-N-methyl-N-[(1R)-1-pyridin-2-ylethyl]-1,3-benzoxazole-6-carboxamide
SMILESCOc1ccc(Cc2nc3ccc(C(=O)N(C)[C@H](C)c4ccccn4)cc3o2)cc1OC
InChIInChI=1S/C25H25N3O4/c1-16(19-7-5-6-12-26-19)28(2)25(29)18-9-10-20-22(15-18)32-24(27-20)14-17-8-11-21(30-3)23(13-17)31-4/h5-13,15-16H,14H2,1-4H3/t16-/m1/s1
InChIKeyUUSYAMMHJZAUQY-MRXNPFEDSA-N
MW431.49 g/mol
LogP4.66
Rot. Bonds7

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

2-[(3,4-dimethoxyphenyl)methyl]-N-methyl-N-[(1R)-1-pyridin-2-ylethyl]-1,3-benzoxazole-6-carboxamide (PubChem CID 31225037) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-N-methyl-N-[(1R)-1-pyridin-2-ylethyl]-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-N-methyl-N-[(1R)-1-pyridin-2-ylethyl]-1,3-benzoxazole-6-carboxamide
PubChem CID31225037
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-N-methyl-N-[(1R)-1-pyridin-2-ylethyl]-1,3-benzoxazole-6-carboxamide
SMILESCOc1ccc(Cc2nc3ccc(C(=O)N(C)[C@H](C)c4ccccn4)cc3o2)cc1OC
InChIInChI=1S/C25H25N3O4/c1-16(19-7-5-6-12-26-19)28(2)25(29)18-9-10-20-22(15-18)32-24(27-20)14-17-8-11-21(30-3)23(13-17)31-4/h5-13,15-16H,14H2,1-4H3/t16-/m1/s1
InChIKeyUUSYAMMHJZAUQY-MRXNPFEDSA-N
XLogP4.66
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-methoxyphenyl)methyl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide
CID 24790227
2-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide
CID 53089373
2-[(3,4-dimethoxyphenyl)methyl]-N-(2-pyridin-4-ylethyl)-1,3-benzoxazole-6-carboxamide
CID 24790294
2-[(3,4-dimethoxyphenyl)methyl]-N-[2-(2-methylimidazol-1-yl)ethyl]-1,3-benzoxazole-6-carboxamide
CID 24817058
2-[(3-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-benzoxazole-6-carboxamide
CID 46354275
(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 3,4-dimethoxybenzoate
CID 110494726
3-methoxy-N-methyl-N-[phenyl(pyridin-2-yl)methyl]-4-propan-2-yloxybenzamide
CID 55767493
N-(1,3-benzoxazol-2-ylmethyl)-2-(3,4-dimethoxyphenyl)acetamide
CID 110741805
N-[2-(1,3-benzoxazol-2-yl)ethyl]-3,4-dimethoxybenzamide
CID 110711801
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methyl-N-[(1S)-1-pyridin-2-ylethyl]benzamide
CID 95228851
4-(imidazol-1-ylmethyl)-N-methyl-N-(1-pyridin-2-ylethyl)benzamide
CID 136579493
2-[(4-ethoxyphenyl)methyl]-1,3-benzoxazole-6-carboxylic acid
CID 83970975

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-N-methyl-N-[(1R)-1-pyridin-2-ylethyl]-1,3-benzoxazole-6-carboxamide?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-N-methyl-N-[(1R)-1-pyridin-2-ylethyl]-1,3-benzoxazole-6-carboxamide (CID 31225037) is 2-[(3,4-dimethoxyphenyl)methyl]-N-methyl-N-[(1R)-1-pyridin-2-ylethyl]-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-N-methyl-N-[(1R)-1-pyridin-2-ylethyl]-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-N-methyl-N-[(1R)-1-pyridin-2-ylethyl]-1,3-benzoxazole-6-carboxamide is COc1ccc(Cc2nc3ccc(C(=O)N(C)[C@H](C)c4ccccn4)cc3o2)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-N-methyl-N-[(1R)-1-pyridin-2-ylethyl]-1,3-benzoxazole-6-carboxamide?
The InChIKey is UUSYAMMHJZAUQY-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-16(19-7-5-6-12-26-19)28(2)25(29)18-9-10-20-22(15-18)32-24(27-20)14-17-8-11-21(30-3)23(13-17)31-4/h5-13,15-16H,14H2,1-4H3/t16-/m1/s1.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-N-methyl-N-[(1R)-1-pyridin-2-ylethyl]-1,3-benzoxazole-6-carboxamide?
2-[(3,4-dimethoxyphenyl)methyl]-N-methyl-N-[(1R)-1-pyridin-2-ylethyl]-1,3-benzoxazole-6-carboxamide has a molecular weight of 431.49 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-N-methyl-N-[(1R)-1-pyridin-2-ylethyl]-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 31225037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).