2-methoxy-3,4-dimethyl-5-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-N-(oxolan-2-ylmethyl)benzamide

C25H30N4O3 — CID 137404598

IUPAC2-methoxy-3,4-dimethyl-5-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-N-(oxolan-2-ylmethyl)benzamide
SMILESCOc1c(C(=O)NCC2CCCO2)cc(Cc2ccc(-c3cn(C)nn3)cc2)c(C)c1C
InChIInChI=1S/C25H30N4O3/c1-16-17(2)24(31-4)22(25(30)26-14-21-6-5-11-32-21)13-20(16)12-18-7-9-19(10-8-18)23-15-29(3)28-27-23/h7-10,13,15,21H,5-6,11-12,14H2,1-4H3,(H,26,30)
InChIKeyHRMNDCDFGLKLAL-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.61
Rot. Bonds7

About 2-methoxy-3,4-dimethyl-5-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-N-(oxolan-2-ylmethyl)benzamide

2-methoxy-3,4-dimethyl-5-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 137404598) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is 2-methoxy-3,4-dimethyl-5-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name2-methoxy-3,4-dimethyl-5-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID137404598
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name2-methoxy-3,4-dimethyl-5-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-N-(oxolan-2-ylmethyl)benzamide
SMILESCOc1c(C(=O)NCC2CCCO2)cc(Cc2ccc(-c3cn(C)nn3)cc2)c(C)c1C
InChIInChI=1S/C25H30N4O3/c1-16-17(2)24(31-4)22(25(30)26-14-21-6-5-11-32-21)13-20(16)12-18-7-9-19(10-8-18)23-15-29(3)28-27-23/h7-10,13,15,21H,5-6,11-12,14H2,1-4H3,(H,26,30)
InChIKeyHRMNDCDFGLKLAL-UHFFFAOYSA-N
XLogP3.61
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(cyclopropylmethoxy)-N-[(1S,2S)-2-hydroxycyclohexyl]-3,4-dimethyl-5-[[4-(1-methyltriazol-4-yl)phenyl]methyl]benzamide
CID 137404595
4-(cyclopropylmethoxy)-N-[(3R,4S)-3-hydroxyoxan-4-yl]-7-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 156758782
2-(4-methylphenyl)-N-(oxolan-2-ylmethyl)quinoline-4-carboxamide
CID 3414776
5-ethyl-6-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one
CID 118468250
2,3-dimethoxy-N-(oxolan-2-ylmethyl)benzamide
CID 4781408
1-[(4-methoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]triazole-4-carboxamide
CID 7442981
2-(4-chlorophenyl)-6-methyl-N-[[(2S)-oxolan-2-yl]methyl]quinoline-4-carboxamide
CID 7920218
N-(oxolan-2-ylmethyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 18168436
3-(4-methylphenyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide
CID 19510216
2-(3-methoxyphenyl)-6,8-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]quinoline-4-carboxamide
CID 1313899
2-(2-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]quinoline-4-carboxamide
CID 25272573
2-(1,3-benzodioxol-5-yl)-N-[[(2R)-oxolan-2-yl]methyl]quinoline-4-carboxamide
CID 1028519

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3,4-dimethyl-5-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 2-methoxy-3,4-dimethyl-5-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-N-(oxolan-2-ylmethyl)benzamide (CID 137404598) is 2-methoxy-3,4-dimethyl-5-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 2-methoxy-3,4-dimethyl-5-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 2-methoxy-3,4-dimethyl-5-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-N-(oxolan-2-ylmethyl)benzamide is COc1c(C(=O)NCC2CCCO2)cc(Cc2ccc(-c3cn(C)nn3)cc2)c(C)c1C.
What is the InChIKey of 2-methoxy-3,4-dimethyl-5-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is HRMNDCDFGLKLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-16-17(2)24(31-4)22(25(30)26-14-21-6-5-11-32-21)13-20(16)12-18-7-9-19(10-8-18)23-15-29(3)28-27-23/h7-10,13,15,21H,5-6,11-12,14H2,1-4H3,(H,26,30).
What are the key properties of 2-methoxy-3,4-dimethyl-5-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-N-(oxolan-2-ylmethyl)benzamide?
2-methoxy-3,4-dimethyl-5-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 434.54 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3,4-dimethyl-5-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 137404598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).