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

C21H30N6O2 — CID 26337994

IUPAC1-[2-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
SMILESCc1ccccc1CC(=O)N1CCN(CCn2cc(C(=O)NC(C)C)nn2)CC1
InChIInChI=1S/C21H30N6O2/c1-16(2)22-21(29)19-15-27(24-23-19)13-10-25-8-11-26(12-9-25)20(28)14-18-7-5-4-6-17(18)3/h4-7,15-16H,8-14H2,1-3H3,(H,22,29)
InChIKeyGNOQBQSTXTYWGW-UHFFFAOYSA-N
MW398.51 g/mol
LogP1.11
Rot. Bonds7

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

1-[2-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide (PubChem CID 26337994) has the molecular formula C21H30N6O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 1-[2-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
PubChem CID26337994
Molecular FormulaC21H30N6O2
Molecular Weight398.51 g/mol
Exact Mass398.24
IUPAC Name1-[2-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
SMILESCc1ccccc1CC(=O)N1CCN(CCn2cc(C(=O)NC(C)C)nn2)CC1
InChIInChI=1S/C21H30N6O2/c1-16(2)22-21(29)19-15-27(24-23-19)13-10-25-8-11-26(12-9-25)20(28)14-18-7-5-4-6-17(18)3/h4-7,15-16H,8-14H2,1-3H3,(H,22,29)
InChIKeyGNOQBQSTXTYWGW-UHFFFAOYSA-N
XLogP1.11
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[4-[1-(2-methoxyphenyl)propan-2-yl]piperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
CID 45229473
1-[2-[4-(cyclohexylmethyl)piperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
CID 45218907
N-propan-2-yl-1-[2-[4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazin-1-yl]ethyl]triazole-4-carboxamide
CID 29086012
2-(2-methylphenyl)-1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethanone
CID 113073706
1-[(2-methylphenyl)methyl]-N-(2-piperidin-1-ylethyl)triazole-4-carboxamide
CID 26395239
2-(2-methylphenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]ethanone
CID 17145715
methyl (2S)-3-phenyl-2-[[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]amino]propanoate
CID 25366336
1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N-propan-2-yltriazole-4-carboxamide
CID 130468342
N-[(1R)-1-cyclopropylethyl]-2-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]acetamide
CID 95383065
2-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propanethioamide
CID 63339852
2-(2-methylphenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 60613987
1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]triazole-4-carbohydrazide
CID 55214791

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide?
The IUPAC name of 1-[2-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide (CID 26337994) is 1-[2-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide.
What is the SMILES notation for 1-[2-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide?
The canonical SMILES for 1-[2-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide is Cc1ccccc1CC(=O)N1CCN(CCn2cc(C(=O)NC(C)C)nn2)CC1.
What is the InChIKey of 1-[2-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide?
The InChIKey is GNOQBQSTXTYWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2/c1-16(2)22-21(29)19-15-27(24-23-19)13-10-25-8-11-26(12-9-25)20(28)14-18-7-5-4-6-17(18)3/h4-7,15-16H,8-14H2,1-3H3,(H,22,29).
What are the key properties of 1-[2-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide?
1-[2-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide has a molecular weight of 398.51 g/mol, XLogP of 1.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide is sourced from PubChem (CID 26337994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).