N-[2-(dimethylamino)ethyl]-1-[1-[(3R)-3-phenylbutyl]piperidin-4-yl]triazole-4-carboxamide

C22H34N6O — CID 25364911

IUPACN-[2-(dimethylamino)ethyl]-1-[1-[(3R)-3-phenylbutyl]piperidin-4-yl]triazole-4-carboxamide
SMILESC[C@H](CCN1CCC(n2cc(C(=O)NCCN(C)C)nn2)CC1)c1ccccc1
InChIInChI=1S/C22H34N6O/c1-18(19-7-5-4-6-8-19)9-13-27-14-10-20(11-15-27)28-17-21(24-25-28)22(29)23-12-16-26(2)3/h4-8,17-18,20H,9-16H2,1-3H3,(H,23,29)/t18-/m1/s1
InChIKeyYHJVQDVUENSNOM-GOSISDBHSA-N
MW398.56 g/mol
LogP2.40
Rot. Bonds9

About N-[2-(dimethylamino)ethyl]-1-[1-[(3R)-3-phenylbutyl]piperidin-4-yl]triazole-4-carboxamide

N-[2-(dimethylamino)ethyl]-1-[1-[(3R)-3-phenylbutyl]piperidin-4-yl]triazole-4-carboxamide (PubChem CID 25364911) has the molecular formula C22H34N6O and a molecular weight of 398.56 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-1-[1-[(3R)-3-phenylbutyl]piperidin-4-yl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-1-[1-[(3R)-3-phenylbutyl]piperidin-4-yl]triazole-4-carboxamide
PubChem CID25364911
Molecular FormulaC22H34N6O
Molecular Weight398.56 g/mol
Exact Mass398.28
IUPAC NameN-[2-(dimethylamino)ethyl]-1-[1-[(3R)-3-phenylbutyl]piperidin-4-yl]triazole-4-carboxamide
SMILESC[C@H](CCN1CCC(n2cc(C(=O)NCCN(C)C)nn2)CC1)c1ccccc1
InChIInChI=1S/C22H34N6O/c1-18(19-7-5-4-6-8-19)9-13-27-14-10-20(11-15-27)28-17-21(24-25-28)22(29)23-12-16-26(2)3/h4-8,17-18,20H,9-16H2,1-3H3,(H,23,29)/t18-/m1/s1
InChIKeyYHJVQDVUENSNOM-GOSISDBHSA-N
XLogP2.40
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.56
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(dimethylamino)ethyl]-1-[1-(2-ethylbutyl)piperidin-4-yl]triazole-4-carboxamide
CID 26398153
N-[2-(dimethylamino)ethyl]-1-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]triazole-4-carboxamide
CID 26361715
N-[2-[benzyl(methyl)amino]ethyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119862234
N-(3-hydroxypropyl)-1-[1-[1-(2-phenylethyl)piperidin-4-yl]piperidin-4-yl]triazole-4-carboxamide
CID 126464666
N-[2-[cyclopropyl(methyl)amino]ethyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
CID 119863842
N-(2-hydroxyethyl)-1-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]triazole-4-carboxamide
CID 26404892
1-[(3R)-1-(2,2-diphenylethyl)piperidin-3-yl]-N-(3-hydroxypropyl)triazole-4-carboxamide
CID 26281259
N-[2-[butan-2-yl(methyl)amino]ethyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119874287
N-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119898869
N-[3-[benzyl(methyl)amino]propyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119835652
1-cycloheptyl-N-[2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]triazole-4-carboxamide
CID 45210939
1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide
CID 42376514

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-1-[1-[(3R)-3-phenylbutyl]piperidin-4-yl]triazole-4-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-1-[1-[(3R)-3-phenylbutyl]piperidin-4-yl]triazole-4-carboxamide (CID 25364911) is N-[2-(dimethylamino)ethyl]-1-[1-[(3R)-3-phenylbutyl]piperidin-4-yl]triazole-4-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-1-[1-[(3R)-3-phenylbutyl]piperidin-4-yl]triazole-4-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-1-[1-[(3R)-3-phenylbutyl]piperidin-4-yl]triazole-4-carboxamide is C[C@H](CCN1CCC(n2cc(C(=O)NCCN(C)C)nn2)CC1)c1ccccc1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-1-[1-[(3R)-3-phenylbutyl]piperidin-4-yl]triazole-4-carboxamide?
The InChIKey is YHJVQDVUENSNOM-GOSISDBHSA-N. The full InChI is InChI=1S/C22H34N6O/c1-18(19-7-5-4-6-8-19)9-13-27-14-10-20(11-15-27)28-17-21(24-25-28)22(29)23-12-16-26(2)3/h4-8,17-18,20H,9-16H2,1-3H3,(H,23,29)/t18-/m1/s1.
What are the key properties of N-[2-(dimethylamino)ethyl]-1-[1-[(3R)-3-phenylbutyl]piperidin-4-yl]triazole-4-carboxamide?
N-[2-(dimethylamino)ethyl]-1-[1-[(3R)-3-phenylbutyl]piperidin-4-yl]triazole-4-carboxamide has a molecular weight of 398.56 g/mol, XLogP of 2.40, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-1-[1-[(3R)-3-phenylbutyl]piperidin-4-yl]triazole-4-carboxamide is sourced from PubChem (CID 25364911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).