1-[(3R)-1-[(2,4-dimethylphenyl)methyl]piperidin-3-yl]-N-(2-hydroxyethyl)-N-methyltriazole-4-carboxamide

C20H29N5O2 — CID 42397607

IUPAC1-[(3R)-1-[(2,4-dimethylphenyl)methyl]piperidin-3-yl]-N-(2-hydroxyethyl)-N-methyltriazole-4-carboxamide
SMILESCc1ccc(CN2CCC[C@@H](n3cc(C(=O)N(C)CCO)nn3)C2)c(C)c1
InChIInChI=1S/C20H29N5O2/c1-15-6-7-17(16(2)11-15)12-24-8-4-5-18(13-24)25-14-19(21-22-25)20(27)23(3)9-10-26/h6-7,11,14,18,26H,4-5,8-10,12-13H2,1-3H3/t18-/m1/s1
InChIKeyQFZBUYBJJHNCTC-GOSISDBHSA-N
MW371.49 g/mol
LogP1.80
Rot. Bonds6

About 1-[(3R)-1-[(2,4-dimethylphenyl)methyl]piperidin-3-yl]-N-(2-hydroxyethyl)-N-methyltriazole-4-carboxamide

1-[(3R)-1-[(2,4-dimethylphenyl)methyl]piperidin-3-yl]-N-(2-hydroxyethyl)-N-methyltriazole-4-carboxamide (PubChem CID 42397607) has the molecular formula C20H29N5O2 and a molecular weight of 371.49 g/mol. Its IUPAC name is 1-[(3R)-1-[(2,4-dimethylphenyl)methyl]piperidin-3-yl]-N-(2-hydroxyethyl)-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3R)-1-[(2,4-dimethylphenyl)methyl]piperidin-3-yl]-N-(2-hydroxyethyl)-N-methyltriazole-4-carboxamide
PubChem CID42397607
Molecular FormulaC20H29N5O2
Molecular Weight371.49 g/mol
Exact Mass371.23
IUPAC Name1-[(3R)-1-[(2,4-dimethylphenyl)methyl]piperidin-3-yl]-N-(2-hydroxyethyl)-N-methyltriazole-4-carboxamide
SMILESCc1ccc(CN2CCC[C@@H](n3cc(C(=O)N(C)CCO)nn3)C2)c(C)c1
InChIInChI=1S/C20H29N5O2/c1-15-6-7-17(16(2)11-15)12-24-8-4-5-18(13-24)25-14-19(21-22-25)20(27)23(3)9-10-26/h6-7,11,14,18,26H,4-5,8-10,12-13H2,1-3H3/t18-/m1/s1
InChIKeyQFZBUYBJJHNCTC-GOSISDBHSA-N
XLogP1.80
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-[(4-ethylphenyl)methyl]piperidin-3-yl]-N-(2-hydroxyethyl)-N-methyltriazole-4-carboxamide
CID 45227883
1-[(3R)-1-[(4-ethylphenyl)methyl]piperidin-3-yl]-N-(2-hydroxyethyl)-N-methyltriazole-4-carboxamide
CID 42471628
N-(2-hydroxyethyl)-N-methyl-1-[1-(naphthalen-2-ylmethyl)piperidin-3-yl]triazole-4-carboxamide
CID 45166954
N-(2-hydroxyethyl)-N-methyl-1-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]triazole-4-carboxamide
CID 45167198
N,N-diethyl-1-[1-[(2-methylphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide
CID 45213295
N-(3-hydroxypropyl)-1-[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide
CID 26343328
N-(3-hydroxypropyl)-1-[(3S)-1-[(4-methylphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide
CID 26343330
N-(2-hydroxyethyl)-N-methyl-1-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]triazole-4-carboxamide
CID 42376577
N,N-diethyl-1-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide
CID 45250697
N,N-diethyl-1-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]triazole-4-carboxamide
CID 26341567
N,N-diethyl-1-[(3S)-1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide
CID 26358274
N,N-diethyl-1-[(3R)-1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]triazole-4-carboxamide
CID 26355311

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[(2,4-dimethylphenyl)methyl]piperidin-3-yl]-N-(2-hydroxyethyl)-N-methyltriazole-4-carboxamide?
The IUPAC name of 1-[(3R)-1-[(2,4-dimethylphenyl)methyl]piperidin-3-yl]-N-(2-hydroxyethyl)-N-methyltriazole-4-carboxamide (CID 42397607) is 1-[(3R)-1-[(2,4-dimethylphenyl)methyl]piperidin-3-yl]-N-(2-hydroxyethyl)-N-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[(3R)-1-[(2,4-dimethylphenyl)methyl]piperidin-3-yl]-N-(2-hydroxyethyl)-N-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[(3R)-1-[(2,4-dimethylphenyl)methyl]piperidin-3-yl]-N-(2-hydroxyethyl)-N-methyltriazole-4-carboxamide is Cc1ccc(CN2CCC[C@@H](n3cc(C(=O)N(C)CCO)nn3)C2)c(C)c1.
What is the InChIKey of 1-[(3R)-1-[(2,4-dimethylphenyl)methyl]piperidin-3-yl]-N-(2-hydroxyethyl)-N-methyltriazole-4-carboxamide?
The InChIKey is QFZBUYBJJHNCTC-GOSISDBHSA-N. The full InChI is InChI=1S/C20H29N5O2/c1-15-6-7-17(16(2)11-15)12-24-8-4-5-18(13-24)25-14-19(21-22-25)20(27)23(3)9-10-26/h6-7,11,14,18,26H,4-5,8-10,12-13H2,1-3H3/t18-/m1/s1.
What are the key properties of 1-[(3R)-1-[(2,4-dimethylphenyl)methyl]piperidin-3-yl]-N-(2-hydroxyethyl)-N-methyltriazole-4-carboxamide?
1-[(3R)-1-[(2,4-dimethylphenyl)methyl]piperidin-3-yl]-N-(2-hydroxyethyl)-N-methyltriazole-4-carboxamide has a molecular weight of 371.49 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[(2,4-dimethylphenyl)methyl]piperidin-3-yl]-N-(2-hydroxyethyl)-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 42397607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).