3-tert-butyl-5-[(dimethylamino)methyl]-N-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]benzamide

C29H34N6O2 — CID 25169565

IUPAC3-tert-butyl-5-[(dimethylamino)methyl]-N-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]benzamide
SMILESCOc1cncc(-c2cn(-c3cc(NC(=O)c4cc(CN(C)C)cc(C(C)(C)C)c4)ccc3C)nn2)c1
InChIInChI=1S/C29H34N6O2/c1-19-8-9-24(14-27(19)35-18-26(32-33-35)22-13-25(37-7)16-30-15-22)31-28(36)21-10-20(17-34(5)6)11-23(12-21)29(2,3)4/h8-16,18H,17H2,1-7H3,(H,31,36)
InChIKeySVYCWNHGTGDMSV-UHFFFAOYSA-N
MW498.63 g/mol
LogP5.26
Rot. Bonds7

About 3-tert-butyl-5-[(dimethylamino)methyl]-N-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]benzamide

3-tert-butyl-5-[(dimethylamino)methyl]-N-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]benzamide (PubChem CID 25169565) has the molecular formula C29H34N6O2 and a molecular weight of 498.63 g/mol. Its IUPAC name is 3-tert-butyl-5-[(dimethylamino)methyl]-N-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]benzamide.

Molecular Properties

Compound Name3-tert-butyl-5-[(dimethylamino)methyl]-N-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]benzamide
PubChem CID25169565
Molecular FormulaC29H34N6O2
Molecular Weight498.63 g/mol
Exact Mass498.27
IUPAC Name3-tert-butyl-5-[(dimethylamino)methyl]-N-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]benzamide
SMILESCOc1cncc(-c2cn(-c3cc(NC(=O)c4cc(CN(C)C)cc(C(C)(C)C)c4)ccc3C)nn2)c1
InChIInChI=1S/C29H34N6O2/c1-19-8-9-24(14-27(19)35-18-26(32-33-35)22-13-25(37-7)16-30-15-22)31-28(36)21-10-20(17-34(5)6)11-23(12-21)29(2,3)4/h8-16,18H,17H2,1-7H3,(H,31,36)
InChIKeySVYCWNHGTGDMSV-UHFFFAOYSA-N
XLogP5.26
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.63
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide
CID 58366679
N-[3-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide
CID 58366573
3-tert-butyl-5-[(dimethylamino)methyl]-N-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylphenyl]benzamide
CID 71034860
N-[3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide
CID 58366354
N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide
CID 21097097
N-[3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methylphenyl]-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)benzamide
CID 25172656
5-tert-butyl-N-[3-[4-[5-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-4-methylphenyl]furan-2-carboxamide
CID 53464284
N-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide
CID 58367007
N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(2-fluoroethylamino)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide
CID 53464656
N-[5-tert-butyl-2-methoxy-3-(morpholin-4-ylmethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide
CID 25172462
N-[3-[5-(2-acetamido-1,3-thiazol-5-yl)-1,2-dihydrotriazol-3-yl]-4-methylphenyl]-3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzamide
CID 162544599
N-[5-tert-butyl-2-methoxy-3-[2-(1-methylpiperidin-4-yl)ethyl]phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide
CID 58367032

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[(dimethylamino)methyl]-N-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]benzamide?
The IUPAC name of 3-tert-butyl-5-[(dimethylamino)methyl]-N-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]benzamide (CID 25169565) is 3-tert-butyl-5-[(dimethylamino)methyl]-N-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]benzamide.
What is the SMILES notation for 3-tert-butyl-5-[(dimethylamino)methyl]-N-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]benzamide?
The canonical SMILES for 3-tert-butyl-5-[(dimethylamino)methyl]-N-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]benzamide is COc1cncc(-c2cn(-c3cc(NC(=O)c4cc(CN(C)C)cc(C(C)(C)C)c4)ccc3C)nn2)c1.
What is the InChIKey of 3-tert-butyl-5-[(dimethylamino)methyl]-N-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]benzamide?
The InChIKey is SVYCWNHGTGDMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O2/c1-19-8-9-24(14-27(19)35-18-26(32-33-35)22-13-25(37-7)16-30-15-22)31-28(36)21-10-20(17-34(5)6)11-23(12-21)29(2,3)4/h8-16,18H,17H2,1-7H3,(H,31,36).
What are the key properties of 3-tert-butyl-5-[(dimethylamino)methyl]-N-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]benzamide?
3-tert-butyl-5-[(dimethylamino)methyl]-N-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]benzamide has a molecular weight of 498.63 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[(dimethylamino)methyl]-N-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]benzamide is sourced from PubChem (CID 25169565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).