N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-2-methoxy-5-methylbenzamide

C19H27N5O2 — CID 91784760

IUPACN-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-2-methoxy-5-methylbenzamide
SMILESCOc1ccc(C)cc1C(=O)NC1CC(c2nnc(CN(C)C)n2C)C1
InChIInChI=1S/C19H27N5O2/c1-12-6-7-16(26-5)15(8-12)19(25)20-14-9-13(10-14)18-22-21-17(24(18)4)11-23(2)3/h6-8,13-14H,9-11H2,1-5H3,(H,20,25)
InChIKeyXFXDQWSFEYLIQW-UHFFFAOYSA-N
MW357.46 g/mol
LogP1.87
Rot. Bonds6

About N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-2-methoxy-5-methylbenzamide

N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-2-methoxy-5-methylbenzamide (PubChem CID 91784760) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-2-methoxy-5-methylbenzamide.

Molecular Properties

Compound NameN-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-2-methoxy-5-methylbenzamide
PubChem CID91784760
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC NameN-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-2-methoxy-5-methylbenzamide
SMILESCOc1ccc(C)cc1C(=O)NC1CC(c2nnc(CN(C)C)n2C)C1
InChIInChI=1S/C19H27N5O2/c1-12-6-7-16(26-5)15(8-12)19(25)20-14-9-13(10-14)18-22-21-17(24(18)4)11-23(2)3/h6-8,13-14H,9-11H2,1-5H3,(H,20,25)
InChIKeyXFXDQWSFEYLIQW-UHFFFAOYSA-N
XLogP1.87
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-2-methoxy-5-methylbenzamide?
The IUPAC name of N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-2-methoxy-5-methylbenzamide (CID 91784760) is N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-2-methoxy-5-methylbenzamide.
What is the SMILES notation for N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-2-methoxy-5-methylbenzamide?
The canonical SMILES for N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-2-methoxy-5-methylbenzamide is COc1ccc(C)cc1C(=O)NC1CC(c2nnc(CN(C)C)n2C)C1.
What is the InChIKey of N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-2-methoxy-5-methylbenzamide?
The InChIKey is XFXDQWSFEYLIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-12-6-7-16(26-5)15(8-12)19(25)20-14-9-13(10-14)18-22-21-17(24(18)4)11-23(2)3/h6-8,13-14H,9-11H2,1-5H3,(H,20,25).
What are the key properties of N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-2-methoxy-5-methylbenzamide?
N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-2-methoxy-5-methylbenzamide has a molecular weight of 357.46 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-2-methoxy-5-methylbenzamide is sourced from PubChem (CID 91784760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).