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

C19H27N5O — CID 120670236

IUPAC2-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-(4-methylphenyl)ethanone
SMILESCc1ccc(C(N)C(=O)N2CCCC(Cn3nc(C)nc3C)C2)cc1
InChIInChI=1S/C19H27N5O/c1-13-6-8-17(9-7-13)18(20)19(25)23-10-4-5-16(11-23)12-24-15(3)21-14(2)22-24/h6-9,16,18H,4-5,10-12,20H2,1-3H3
InChIKeyNHBGZGITCDCQHM-UHFFFAOYSA-N
MW341.46 g/mol
LogP2.14
Rot. Bonds4

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

2-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-(4-methylphenyl)ethanone (PubChem CID 120670236) has the molecular formula C19H27N5O and a molecular weight of 341.46 g/mol. Its IUPAC name is 2-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-(4-methylphenyl)ethanone
PubChem CID120670236
Molecular FormulaC19H27N5O
Molecular Weight341.46 g/mol
Exact Mass341.22
IUPAC Name2-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-(4-methylphenyl)ethanone
SMILESCc1ccc(C(N)C(=O)N2CCCC(Cn3nc(C)nc3C)C2)cc1
InChIInChI=1S/C19H27N5O/c1-13-6-8-17(9-7-13)18(20)19(25)23-10-4-5-16(11-23)12-24-15(3)21-14(2)22-24/h6-9,16,18H,4-5,10-12,20H2,1-3H3
InChIKeyNHBGZGITCDCQHM-UHFFFAOYSA-N
XLogP2.14
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methyl-3-phenylpropan-1-one
CID 119880836
3-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120503822
(2S)-2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 95334813
(3S)-N-cyclopentyl-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-N-methylpiperidine-1-carboxamide
CID 124873730
3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-N-(2-methylpyrimidin-4-yl)piperidine-1-carboxamide
CID 127931930
2-amino-1-[3-(dimethylamino)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 106151707
1-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 124565090
4-[[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122021100
2-amino-2-(4-methylphenyl)-1-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethanone;dihydrochloride
CID 120670473
2-amino-2-phenyl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride
CID 122148329
2-amino-1-(3-ethylpiperidin-1-yl)-2-phenylethanone
CID 43584547
[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-(4-methoxy-3,5-dimethylphenyl)methanone
CID 126766447

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-(4-methylphenyl)ethanone?
The IUPAC name of 2-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-(4-methylphenyl)ethanone (CID 120670236) is 2-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-(4-methylphenyl)ethanone?
The canonical SMILES for 2-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-(4-methylphenyl)ethanone is Cc1ccc(C(N)C(=O)N2CCCC(Cn3nc(C)nc3C)C2)cc1.
What is the InChIKey of 2-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-(4-methylphenyl)ethanone?
The InChIKey is NHBGZGITCDCQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O/c1-13-6-8-17(9-7-13)18(20)19(25)23-10-4-5-16(11-23)12-24-15(3)21-14(2)22-24/h6-9,16,18H,4-5,10-12,20H2,1-3H3.
What are the key properties of 2-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-(4-methylphenyl)ethanone?
2-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-(4-methylphenyl)ethanone has a molecular weight of 341.46 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-(4-methylphenyl)ethanone is sourced from PubChem (CID 120670236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).