N-methyl-N-[(2-methylphenyl)methyl]-2-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide

C19H27N5O — CID 95342401

IUPACN-methyl-N-[(2-methylphenyl)methyl]-2-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide
SMILESCc1ccccc1CN(C)C(=O)CN1CCC[C@H](Cn2cncn2)C1
InChIInChI=1S/C19H27N5O/c1-16-6-3-4-8-18(16)12-22(2)19(25)13-23-9-5-7-17(10-23)11-24-15-20-14-21-24/h3-4,6,8,14-15,17H,5,7,9-13H2,1-2H3/t17-/m0/s1
InChIKeyNGWVNAIICDFMCP-KRWDZBQOSA-N
MW341.46 g/mol
LogP1.96
Rot. Bonds6

About N-methyl-N-[(2-methylphenyl)methyl]-2-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide

N-methyl-N-[(2-methylphenyl)methyl]-2-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide (PubChem CID 95342401) has the molecular formula C19H27N5O and a molecular weight of 341.46 g/mol. Its IUPAC name is N-methyl-N-[(2-methylphenyl)methyl]-2-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-methyl-N-[(2-methylphenyl)methyl]-2-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide
PubChem CID95342401
Molecular FormulaC19H27N5O
Molecular Weight341.46 g/mol
Exact Mass341.22
IUPAC NameN-methyl-N-[(2-methylphenyl)methyl]-2-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide
SMILESCc1ccccc1CN(C)C(=O)CN1CCC[C@H](Cn2cncn2)C1
InChIInChI=1S/C19H27N5O/c1-16-6-3-4-8-18(16)12-22(2)19(25)13-23-9-5-7-17(10-23)11-24-15-20-14-21-24/h3-4,6,8,14-15,17H,5,7,9-13H2,1-2H3/t17-/m0/s1
InChIKeyNGWVNAIICDFMCP-KRWDZBQOSA-N
XLogP1.96
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-N-[(2-methylphenyl)methyl]-2-[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide
CID 56780580
2-[(3R)-3-aminopiperidin-1-yl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 102977293
2-(4-hydroxy-3-methylpiperidin-1-yl)-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 114681183
2-(3-hydroxypyrrolidin-1-yl)-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 62916160
2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 78963394
2-(4-aminopiperidin-1-yl)-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 43556426
2-[3-(2-aminoethyl)piperidin-1-yl]-N-[(2-bromophenyl)methyl]-N-methylacetamide
CID 120728275
N-(3-phenylpropyl)-2-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide
CID 95341612
ethyl 1-[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl]piperidine-4-carboxylate
CID 78787338
2-methyl-3-[[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]quinoxaline
CID 95312010
N-(2-thiophen-2-ylethyl)-2-[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide
CID 95341631
N-[(1R)-1-(furan-2-yl)ethyl]-2-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide
CID 95309263

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(2-methylphenyl)methyl]-2-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide?
The IUPAC name of N-methyl-N-[(2-methylphenyl)methyl]-2-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide (CID 95342401) is N-methyl-N-[(2-methylphenyl)methyl]-2-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide.
What is the SMILES notation for N-methyl-N-[(2-methylphenyl)methyl]-2-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide?
The canonical SMILES for N-methyl-N-[(2-methylphenyl)methyl]-2-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide is Cc1ccccc1CN(C)C(=O)CN1CCC[C@H](Cn2cncn2)C1.
What is the InChIKey of N-methyl-N-[(2-methylphenyl)methyl]-2-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide?
The InChIKey is NGWVNAIICDFMCP-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H27N5O/c1-16-6-3-4-8-18(16)12-22(2)19(25)13-23-9-5-7-17(10-23)11-24-15-20-14-21-24/h3-4,6,8,14-15,17H,5,7,9-13H2,1-2H3/t17-/m0/s1.
What are the key properties of N-methyl-N-[(2-methylphenyl)methyl]-2-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide?
N-methyl-N-[(2-methylphenyl)methyl]-2-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide has a molecular weight of 341.46 g/mol, XLogP of 1.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(2-methylphenyl)methyl]-2-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide is sourced from PubChem (CID 95342401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).