N-cyclopropyl-N-[(3,4-dimethylphenyl)methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride

C21H30ClN5O — CID 119799769

IUPACN-cyclopropyl-N-[(3,4-dimethylphenyl)methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
SMILESCc1ccc(CN(C(=O)c2nnn(C3CCNCC3)c2C)C2CC2)cc1C.Cl
InChIInChI=1S/C21H29N5O.ClH/c1-14-4-5-17(12-15(14)2)13-25(18-6-7-18)21(27)20-16(3)26(24-23-20)19-8-10-22-11-9-19;/h4-5,12,18-19,22H,6-11,13H2,1-3H3;1H
InChIKeyFXPYTKQHJCPBKS-UHFFFAOYSA-N
MW403.96 g/mol
LogP3.35
Rot. Bonds5

About N-cyclopropyl-N-[(3,4-dimethylphenyl)methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride

N-cyclopropyl-N-[(3,4-dimethylphenyl)methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride (PubChem CID 119799769) has the molecular formula C21H30ClN5O and a molecular weight of 403.96 g/mol. Its IUPAC name is N-cyclopropyl-N-[(3,4-dimethylphenyl)methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-cyclopropyl-N-[(3,4-dimethylphenyl)methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
PubChem CID119799769
Molecular FormulaC21H30ClN5O
Molecular Weight403.96 g/mol
Exact Mass403.21
IUPAC NameN-cyclopropyl-N-[(3,4-dimethylphenyl)methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
SMILESCc1ccc(CN(C(=O)c2nnn(C3CCNCC3)c2C)C2CC2)cc1C.Cl
InChIInChI=1S/C21H29N5O.ClH/c1-14-4-5-17(12-15(14)2)13-25(18-6-7-18)21(27)20-16(3)26(24-23-20)19-8-10-22-11-9-19;/h4-5,12,18-19,22H,6-11,13H2,1-3H3;1H
InChIKeyFXPYTKQHJCPBKS-UHFFFAOYSA-N
XLogP3.35
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.96
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,5-dimethyl-1-piperidin-4-yl-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
CID 119737494
N-[(4-methoxy-3,5-dimethylphenyl)methyl]-N,5-dimethyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119766858
N-[(3-fluorophenyl)methyl]-N,5-dimethyl-1-piperidin-4-yltriazole-4-carboxamide
CID 119681572
N-cyclopentyl-N-ethyl-5-methyl-1-piperidin-4-yltriazole-4-carboxamide
CID 119722097
N-benzyl-N-butan-2-yl-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119688822
N-cyclopropyl-5-methyl-1-piperidin-4-yl-N-propan-2-yltriazole-4-carboxamide;hydrochloride
CID 119728041
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119684778
N-cyclopropyl-5-methyl-N-(4-methylcyclohexyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119733287
N-[(2,5-difluorophenyl)methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119709612
N-(2,3-dihydro-1H-inden-2-yl)-N,5-dimethyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119746179
N-(3,5-dimethylphenyl)-N-ethyl-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119743552
N-[(2-methoxyphenyl)methyl]-N,5-dimethyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119681231

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[(3,4-dimethylphenyl)methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
The IUPAC name of N-cyclopropyl-N-[(3,4-dimethylphenyl)methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride (CID 119799769) is N-cyclopropyl-N-[(3,4-dimethylphenyl)methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-cyclopropyl-N-[(3,4-dimethylphenyl)methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-cyclopropyl-N-[(3,4-dimethylphenyl)methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride is Cc1ccc(CN(C(=O)c2nnn(C3CCNCC3)c2C)C2CC2)cc1C.Cl.
What is the InChIKey of N-cyclopropyl-N-[(3,4-dimethylphenyl)methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
The InChIKey is FXPYTKQHJCPBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O.ClH/c1-14-4-5-17(12-15(14)2)13-25(18-6-7-18)21(27)20-16(3)26(24-23-20)19-8-10-22-11-9-19;/h4-5,12,18-19,22H,6-11,13H2,1-3H3;1H.
What are the key properties of N-cyclopropyl-N-[(3,4-dimethylphenyl)methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
N-cyclopropyl-N-[(3,4-dimethylphenyl)methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride has a molecular weight of 403.96 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[(3,4-dimethylphenyl)methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119799769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).