3-amino-2-methyl-3-phenyl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one

C18H25N5O — CID 119883750

IUPAC3-amino-2-methyl-3-phenyl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one
SMILESCC(C(=O)N1CCCC(Cn2cncn2)C1)C(N)c1ccccc1
InChIInChI=1S/C18H25N5O/c1-14(17(19)16-7-3-2-4-8-16)18(24)22-9-5-6-15(10-22)11-23-13-20-12-21-23/h2-4,7-8,12-15,17H,5-6,9-11,19H2,1H3
InChIKeyCCJPWYPGACTWLC-UHFFFAOYSA-N
MW327.43 g/mol
LogP1.85
Rot. Bonds5

About 3-amino-2-methyl-3-phenyl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one

3-amino-2-methyl-3-phenyl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one (PubChem CID 119883750) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is 3-amino-2-methyl-3-phenyl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-amino-2-methyl-3-phenyl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one
PubChem CID119883750
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name3-amino-2-methyl-3-phenyl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one
SMILESCC(C(=O)N1CCCC(Cn2cncn2)C1)C(N)c1ccccc1
InChIInChI=1S/C18H25N5O/c1-14(17(19)16-7-3-2-4-8-16)18(24)22-9-5-6-15(10-22)11-23-13-20-12-21-23/h2-4,7-8,12-15,17H,5-6,9-11,19H2,1H3
InChIKeyCCJPWYPGACTWLC-UHFFFAOYSA-N
XLogP1.85
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-2-phenyl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride
CID 122148329
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
(2S)-2-amino-3-methyl-1-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-1-one
CID 124604413
3-amino-2-methyl-1-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119867570
3-amino-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 122080186
3-[1-(3-amino-2-methyl-3-phenylpropanoyl)piperidin-3-yl]propanamide;hydrochloride
CID 119758309
N-[[1-(3-amino-2-methyl-3-phenylpropanoyl)piperidin-3-yl]methyl]-2-methylpropanamide
CID 119761567
N-[[1-(3-amino-2-methyl-3-phenylpropanoyl)piperidin-3-yl]methyl]butanamide;hydrochloride
CID 119761640
N-[(1S)-1-phenylethyl]-3-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propanamide
CID 95337910
3-amino-1-(3-benzylpyrrolidin-1-yl)-2-methyl-3-phenylpropan-1-one
CID 119725030
(1R)-1-phenyl-2-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanol
CID 95333284
[(1S,2R)-2-aminocyclopentyl]-[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methanone
CID 124699435

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-3-phenyl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-amino-2-methyl-3-phenyl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one (CID 119883750) is 3-amino-2-methyl-3-phenyl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-amino-2-methyl-3-phenyl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-amino-2-methyl-3-phenyl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one is CC(C(=O)N1CCCC(Cn2cncn2)C1)C(N)c1ccccc1.
What is the InChIKey of 3-amino-2-methyl-3-phenyl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one?
The InChIKey is CCJPWYPGACTWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O/c1-14(17(19)16-7-3-2-4-8-16)18(24)22-9-5-6-15(10-22)11-23-13-20-12-21-23/h2-4,7-8,12-15,17H,5-6,9-11,19H2,1H3.
What are the key properties of 3-amino-2-methyl-3-phenyl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one?
3-amino-2-methyl-3-phenyl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one has a molecular weight of 327.43 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-3-phenyl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 119883750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).