1-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide

C22H33N5O3 — CID 26326480

IUPAC1-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide
SMILESCCOc1cc(CN2CCC(n3cc(C(=O)NCC(C)C)nn3)CC2)ccc1OC
InChIInChI=1S/C22H33N5O3/c1-5-30-21-12-17(6-7-20(21)29-4)14-26-10-8-18(9-11-26)27-15-19(24-25-27)22(28)23-13-16(2)3/h6-7,12,15-16,18H,5,8-11,13-14H2,1-4H3,(H,23,28)
InChIKeyMBGYHJPLELVSQN-UHFFFAOYSA-N
MW415.54 g/mol
LogP2.91
Rot. Bonds9

About 1-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide

1-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide (PubChem CID 26326480) has the molecular formula C22H33N5O3 and a molecular weight of 415.54 g/mol. Its IUPAC name is 1-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide
PubChem CID26326480
Molecular FormulaC22H33N5O3
Molecular Weight415.54 g/mol
Exact Mass415.26
IUPAC Name1-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide
SMILESCCOc1cc(CN2CCC(n3cc(C(=O)NCC(C)C)nn3)CC2)ccc1OC
InChIInChI=1S/C22H33N5O3/c1-5-30-21-12-17(6-7-20(21)29-4)14-26-10-8-18(9-11-26)27-15-19(24-25-27)22(28)23-13-16(2)3/h6-7,12,15-16,18H,5,8-11,13-14H2,1-4H3,(H,23,28)
InChIKeyMBGYHJPLELVSQN-UHFFFAOYSA-N
XLogP2.91
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl]-N-(2-methylpropyl)triazole-4-carboxamide
CID 45194554
1-[1-(furan-3-ylmethyl)piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide
CID 26341086
1-[(3R)-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-3-yl]-N-(2-methylpropyl)triazole-4-carboxamide
CID 42472948
N-(2-methylpropyl)-1-[4-[(3,4,5-trimethoxyphenyl)methylamino]cyclohexyl]triazole-4-carboxamide
CID 26347730
methyl 4-[[4-[4-(propan-2-ylcarbamoyl)triazol-1-yl]piperidin-1-yl]methyl]benzoate
CID 26352779
1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide
CID 42376514
1-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-N-propan-2-yltriazole-4-carboxamide
CID 42238606
N-(2-methylpropyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119673779
N-(3-hydroxypropyl)-1-[1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide
CID 45245179
1-[1-[3-(1,3-benzodioxol-5-yl)propanoyl]piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide
CID 26333271
N-(2-hydroxyethyl)-1-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]triazole-4-carboxamide
CID 26404892
N-cyclopentyl-1-[1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide
CID 45230126

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide?
The IUPAC name of 1-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide (CID 26326480) is 1-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide?
The canonical SMILES for 1-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide is CCOc1cc(CN2CCC(n3cc(C(=O)NCC(C)C)nn3)CC2)ccc1OC.
What is the InChIKey of 1-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide?
The InChIKey is MBGYHJPLELVSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O3/c1-5-30-21-12-17(6-7-20(21)29-4)14-26-10-8-18(9-11-26)27-15-19(24-25-27)22(28)23-13-16(2)3/h6-7,12,15-16,18H,5,8-11,13-14H2,1-4H3,(H,23,28).
What are the key properties of 1-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide?
1-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide has a molecular weight of 415.54 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide is sourced from PubChem (CID 26326480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).