2-[benzyl(methyl)amino]-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]ethanone

C19H27N5O — CID 95737201

IUPAC2-[benzyl(methyl)amino]-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
SMILESCc1nc(C)n([C@@H]2CCCN(C(=O)CN(C)Cc3ccccc3)C2)n1
InChIInChI=1S/C19H27N5O/c1-15-20-16(2)24(21-15)18-10-7-11-23(13-18)19(25)14-22(3)12-17-8-5-4-6-9-17/h4-6,8-9,18H,7,10-14H2,1-3H3/t18-/m1/s1
InChIKeyMRJOCYJZFCQHRV-GOSISDBHSA-N
MW341.46 g/mol
LogP2.19
Rot. Bonds5

About 2-[benzyl(methyl)amino]-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]ethanone

2-[benzyl(methyl)amino]-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]ethanone (PubChem CID 95737201) has the molecular formula C19H27N5O and a molecular weight of 341.46 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[benzyl(methyl)amino]-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
PubChem CID95737201
Molecular FormulaC19H27N5O
Molecular Weight341.46 g/mol
Exact Mass341.22
IUPAC Name2-[benzyl(methyl)amino]-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
SMILESCc1nc(C)n([C@@H]2CCCN(C(=O)CN(C)Cc3ccccc3)C2)n1
InChIInChI=1S/C19H27N5O/c1-15-20-16(2)24(21-15)18-10-7-11-23(13-18)19(25)14-22(3)12-17-8-5-4-6-9-17/h4-6,8-9,18H,7,10-14H2,1-3H3/t18-/m1/s1
InChIKeyMRJOCYJZFCQHRV-GOSISDBHSA-N
XLogP2.19
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[benzyl(methyl)amino]-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]ethanone with MolForge

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Related Compounds

1-[1-[2-[benzyl(methyl)amino]acetyl]piperidin-3-yl]imidazolidin-2-one
CID 56821742
1-[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 95736870
1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 95736887
2-[benzyl(methyl)amino]-1-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]ethanone
CID 97069110
1-[3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one
CID 138993882
1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 95737013
1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(2H-indazol-3-yl)ethanone
CID 95737187
(2R)-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-phenoxypropan-1-one
CID 95736839
3-[2-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile
CID 95737139
[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(5-methylfuran-2-yl)methanone
CID 95736860
[3-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-oxopropyl]urea
CID 95750487
[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(5-ethylfuran-2-yl)methanone
CID 95737072

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methyl)amino]-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[benzyl(methyl)amino]-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]ethanone (CID 95737201) is 2-[benzyl(methyl)amino]-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[benzyl(methyl)amino]-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[benzyl(methyl)amino]-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]ethanone is Cc1nc(C)n([C@@H]2CCCN(C(=O)CN(C)Cc3ccccc3)C2)n1.
What is the InChIKey of 2-[benzyl(methyl)amino]-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]ethanone?
The InChIKey is MRJOCYJZFCQHRV-GOSISDBHSA-N. The full InChI is InChI=1S/C19H27N5O/c1-15-20-16(2)24(21-15)18-10-7-11-23(13-18)19(25)14-22(3)12-17-8-5-4-6-9-17/h4-6,8-9,18H,7,10-14H2,1-3H3/t18-/m1/s1.
What are the key properties of 2-[benzyl(methyl)amino]-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]ethanone?
2-[benzyl(methyl)amino]-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]ethanone has a molecular weight of 341.46 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methyl)amino]-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 95737201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).