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

C20H29N5O — CID 119880836

IUPAC3-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methyl-3-phenylpropan-1-one
SMILESCc1nc(C)n(CC2CCCN(C(=O)C(C)C(N)c3ccccc3)C2)n1
InChIInChI=1S/C20H29N5O/c1-14(19(21)18-9-5-4-6-10-18)20(26)24-11-7-8-17(12-24)13-25-16(3)22-15(2)23-25/h4-6,9-10,14,17,19H,7-8,11-13,21H2,1-3H3
InChIKeyLVYVSJYUBMITPO-UHFFFAOYSA-N
MW355.49 g/mol
LogP2.47
Rot. Bonds5

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

3-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methyl-3-phenylpropan-1-one (PubChem CID 119880836) has the molecular formula C20H29N5O and a molecular weight of 355.49 g/mol. Its IUPAC name is 3-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methyl-3-phenylpropan-1-one.

Molecular Properties

Compound Name3-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methyl-3-phenylpropan-1-one
PubChem CID119880836
Molecular FormulaC20H29N5O
Molecular Weight355.49 g/mol
Exact Mass355.24
IUPAC Name3-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methyl-3-phenylpropan-1-one
SMILESCc1nc(C)n(CC2CCCN(C(=O)C(C)C(N)c3ccccc3)C2)n1
InChIInChI=1S/C20H29N5O/c1-14(19(21)18-9-5-4-6-10-18)20(26)24-11-7-8-17(12-24)13-25-16(3)22-15(2)23-25/h4-6,9-10,14,17,19H,7-8,11-13,21H2,1-3H3
InChIKeyLVYVSJYUBMITPO-UHFFFAOYSA-N
XLogP2.47
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120503822
3-amino-2-methyl-3-phenyl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 119883750
2-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 120670236
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
(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
N-[[1-(3-amino-2-methyl-3-phenylpropanoyl)piperidin-3-yl]methyl]butanamide;hydrochloride
CID 119761640
3-amino-1-(3-benzylpyrrolidin-1-yl)-2-methyl-3-phenylpropan-1-one
CID 119725030
(3S)-N-cyclopentyl-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-N-methylpiperidine-1-carboxamide
CID 124873730
4-[[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122021100

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methyl-3-phenylpropan-1-one?
The IUPAC name of 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) is 3-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methyl-3-phenylpropan-1-one.
What is the SMILES notation for 3-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methyl-3-phenylpropan-1-one?
The canonical SMILES for 3-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methyl-3-phenylpropan-1-one is Cc1nc(C)n(CC2CCCN(C(=O)C(C)C(N)c3ccccc3)C2)n1.
What is the InChIKey of 3-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methyl-3-phenylpropan-1-one?
The InChIKey is LVYVSJYUBMITPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O/c1-14(19(21)18-9-5-4-6-10-18)20(26)24-11-7-8-17(12-24)13-25-16(3)22-15(2)23-25/h4-6,9-10,14,17,19H,7-8,11-13,21H2,1-3H3.
What are the key properties of 3-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methyl-3-phenylpropan-1-one?
3-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methyl-3-phenylpropan-1-one has a molecular weight of 355.49 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methyl-3-phenylpropan-1-one is sourced from PubChem (CID 119880836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).