1-[[(3R)-1-[(4-acetamidophenyl)methyl]piperidin-3-yl]methyl]-N,N-diethyltriazole-4-carboxamide

C22H32N6O2 — CID 26348448

IUPAC1-[[(3R)-1-[(4-acetamidophenyl)methyl]piperidin-3-yl]methyl]-N,N-diethyltriazole-4-carboxamide
SMILESCCN(CC)C(=O)c1cn(C[C@@H]2CCCN(Cc3ccc(NC(C)=O)cc3)C2)nn1
InChIInChI=1S/C22H32N6O2/c1-4-27(5-2)22(30)21-16-28(25-24-21)15-19-7-6-12-26(14-19)13-18-8-10-20(11-9-18)23-17(3)29/h8-11,16,19H,4-7,12-15H2,1-3H3,(H,23,29)/t19-/m1/s1
InChIKeyHIBHFLKKJFKFSJ-LJQANCHMSA-N
MW412.54 g/mol
LogP2.63
Rot. Bonds8

About 1-[[(3R)-1-[(4-acetamidophenyl)methyl]piperidin-3-yl]methyl]-N,N-diethyltriazole-4-carboxamide

1-[[(3R)-1-[(4-acetamidophenyl)methyl]piperidin-3-yl]methyl]-N,N-diethyltriazole-4-carboxamide (PubChem CID 26348448) has the molecular formula C22H32N6O2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 1-[[(3R)-1-[(4-acetamidophenyl)methyl]piperidin-3-yl]methyl]-N,N-diethyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[[(3R)-1-[(4-acetamidophenyl)methyl]piperidin-3-yl]methyl]-N,N-diethyltriazole-4-carboxamide
PubChem CID26348448
Molecular FormulaC22H32N6O2
Molecular Weight412.54 g/mol
Exact Mass412.26
IUPAC Name1-[[(3R)-1-[(4-acetamidophenyl)methyl]piperidin-3-yl]methyl]-N,N-diethyltriazole-4-carboxamide
SMILESCCN(CC)C(=O)c1cn(C[C@@H]2CCCN(Cc3ccc(NC(C)=O)cc3)C2)nn1
InChIInChI=1S/C22H32N6O2/c1-4-27(5-2)22(30)21-16-28(25-24-21)15-19-7-6-12-26(14-19)13-18-8-10-20(11-9-18)23-17(3)29/h8-11,16,19H,4-7,12-15H2,1-3H3,(H,23,29)/t19-/m1/s1
InChIKeyHIBHFLKKJFKFSJ-LJQANCHMSA-N
XLogP2.63
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-diethyl-1-[[1-(furan-3-ylmethyl)piperidin-3-yl]methyl]triazole-4-carboxamide
CID 45202777
1-[[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]methyl]-N,N-diethyltriazole-4-carboxamide
CID 26341215
methyl 4-[[3-[4-(diethylcarbamoyl)triazol-1-yl]piperidin-1-yl]methyl]benzoate
CID 45244526
1-[[1-(2-cyclopentylacetyl)piperidin-3-yl]methyl]-N,N-diethyltriazole-4-carboxamide
CID 45179659
N,N-diethyl-1-[[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxamide
CID 45234346
N,N-diethyl-1-[[1-[3-(3-methoxyphenyl)propanoyl]piperidin-3-yl]methyl]triazole-4-carboxamide
CID 45224059
1-[[1-[(4-methylphenyl)carbamoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 50952503
1-[[(3R)-1-[(4-methylphenyl)carbamoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 95121607
1-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-N,N-diethyltriazole-4-carboxamide
CID 25326216
N-[4-[[(3S)-3-propoxypiperidin-1-yl]methyl]phenyl]acetamide
CID 95123718
N,N-diethyl-1-[1-[(2-methylphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide
CID 45213295
N-[4-[[(3S,4S)-4-(azepan-1-yl)-3-hydroxypiperidin-1-yl]methyl]phenyl]acetamide
CID 133133229

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-1-[(4-acetamidophenyl)methyl]piperidin-3-yl]methyl]-N,N-diethyltriazole-4-carboxamide?
The IUPAC name of 1-[[(3R)-1-[(4-acetamidophenyl)methyl]piperidin-3-yl]methyl]-N,N-diethyltriazole-4-carboxamide (CID 26348448) is 1-[[(3R)-1-[(4-acetamidophenyl)methyl]piperidin-3-yl]methyl]-N,N-diethyltriazole-4-carboxamide.
What is the SMILES notation for 1-[[(3R)-1-[(4-acetamidophenyl)methyl]piperidin-3-yl]methyl]-N,N-diethyltriazole-4-carboxamide?
The canonical SMILES for 1-[[(3R)-1-[(4-acetamidophenyl)methyl]piperidin-3-yl]methyl]-N,N-diethyltriazole-4-carboxamide is CCN(CC)C(=O)c1cn(C[C@@H]2CCCN(Cc3ccc(NC(C)=O)cc3)C2)nn1.
What is the InChIKey of 1-[[(3R)-1-[(4-acetamidophenyl)methyl]piperidin-3-yl]methyl]-N,N-diethyltriazole-4-carboxamide?
The InChIKey is HIBHFLKKJFKFSJ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H32N6O2/c1-4-27(5-2)22(30)21-16-28(25-24-21)15-19-7-6-12-26(14-19)13-18-8-10-20(11-9-18)23-17(3)29/h8-11,16,19H,4-7,12-15H2,1-3H3,(H,23,29)/t19-/m1/s1.
What are the key properties of 1-[[(3R)-1-[(4-acetamidophenyl)methyl]piperidin-3-yl]methyl]-N,N-diethyltriazole-4-carboxamide?
1-[[(3R)-1-[(4-acetamidophenyl)methyl]piperidin-3-yl]methyl]-N,N-diethyltriazole-4-carboxamide has a molecular weight of 412.54 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-1-[(4-acetamidophenyl)methyl]piperidin-3-yl]methyl]-N,N-diethyltriazole-4-carboxamide is sourced from PubChem (CID 26348448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).