1-[2-[4-[1-(2-methoxyphenyl)propan-2-yl]piperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide

C22H34N6O2 — CID 45229473

IUPAC1-[2-[4-[1-(2-methoxyphenyl)propan-2-yl]piperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
SMILESCOc1ccccc1CC(C)N1CCN(CCn2cc(C(=O)NC(C)C)nn2)CC1
InChIInChI=1S/C22H34N6O2/c1-17(2)23-22(29)20-16-28(25-24-20)14-11-26-9-12-27(13-10-26)18(3)15-19-7-5-6-8-21(19)30-4/h5-8,16-18H,9-15H2,1-4H3,(H,23,29)
InChIKeyHSSOHTWBQNWZAT-UHFFFAOYSA-N
MW414.55 g/mol
LogP1.67
Rot. Bonds9

About 1-[2-[4-[1-(2-methoxyphenyl)propan-2-yl]piperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide

1-[2-[4-[1-(2-methoxyphenyl)propan-2-yl]piperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide (PubChem CID 45229473) has the molecular formula C22H34N6O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 1-[2-[4-[1-(2-methoxyphenyl)propan-2-yl]piperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-[4-[1-(2-methoxyphenyl)propan-2-yl]piperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
PubChem CID45229473
Molecular FormulaC22H34N6O2
Molecular Weight414.55 g/mol
Exact Mass414.27
IUPAC Name1-[2-[4-[1-(2-methoxyphenyl)propan-2-yl]piperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
SMILESCOc1ccccc1CC(C)N1CCN(CCn2cc(C(=O)NC(C)C)nn2)CC1
InChIInChI=1S/C22H34N6O2/c1-17(2)23-22(29)20-16-28(25-24-20)14-11-26-9-12-27(13-10-26)18(3)15-19-7-5-6-8-21(19)30-4/h5-8,16-18H,9-15H2,1-4H3,(H,23,29)
InChIKeyHSSOHTWBQNWZAT-UHFFFAOYSA-N
XLogP1.67
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[4-[3-(2-methoxyphenyl)prop-2-enyl]piperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
CID 85479677
1-[2-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
CID 26337994
1-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-N-propan-2-yltriazole-4-carboxamide
CID 42238606
1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]triazole-4-carboxylic acid
CID 142648062
1-[2-[4-(cyclohexylmethyl)piperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
CID 45218907
1-[2-[[2-(2-methoxyphenyl)acetyl]amino]ethyl]-N-(1-thiophen-2-ylethyl)triazole-4-carboxamide
CID 45190447
methyl 1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]triazole-4-carboxylate;hydrochloride
CID 142648016
methyl (2S)-3-phenyl-2-[[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]amino]propanoate
CID 25366336
N-propan-2-yl-1-[2-[4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazin-1-yl]ethyl]triazole-4-carboxamide
CID 29086012
1-benzyl-N-[(1R)-1-(2-methoxyphenyl)ethyl]triazole-4-carboxamide
CID 51647259
N-[1-(2-methoxyphenyl)-3-methylbutan-2-yl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119813101
1-[4-[3-(2-methoxyphenyl)propanoylamino]cyclohexyl]-N-propan-2-yltriazole-4-carboxamide
CID 42382756

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[1-(2-methoxyphenyl)propan-2-yl]piperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide?
The IUPAC name of 1-[2-[4-[1-(2-methoxyphenyl)propan-2-yl]piperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide (CID 45229473) is 1-[2-[4-[1-(2-methoxyphenyl)propan-2-yl]piperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide.
What is the SMILES notation for 1-[2-[4-[1-(2-methoxyphenyl)propan-2-yl]piperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide?
The canonical SMILES for 1-[2-[4-[1-(2-methoxyphenyl)propan-2-yl]piperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide is COc1ccccc1CC(C)N1CCN(CCn2cc(C(=O)NC(C)C)nn2)CC1.
What is the InChIKey of 1-[2-[4-[1-(2-methoxyphenyl)propan-2-yl]piperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide?
The InChIKey is HSSOHTWBQNWZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O2/c1-17(2)23-22(29)20-16-28(25-24-20)14-11-26-9-12-27(13-10-26)18(3)15-19-7-5-6-8-21(19)30-4/h5-8,16-18H,9-15H2,1-4H3,(H,23,29).
What are the key properties of 1-[2-[4-[1-(2-methoxyphenyl)propan-2-yl]piperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide?
1-[2-[4-[1-(2-methoxyphenyl)propan-2-yl]piperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide has a molecular weight of 414.55 g/mol, XLogP of 1.67, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[1-(2-methoxyphenyl)propan-2-yl]piperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide is sourced from PubChem (CID 45229473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).