N-[2-(4-benzylpiperazin-1-yl)ethyl]-1-ethylbenzotriazole-5-carboxamide

C22H28N6O — CID 39982088

IUPACN-[2-(4-benzylpiperazin-1-yl)ethyl]-1-ethylbenzotriazole-5-carboxamide
SMILESCCn1nnc2cc(C(=O)NCCN3CCN(Cc4ccccc4)CC3)ccc21
InChIInChI=1S/C22H28N6O/c1-2-28-21-9-8-19(16-20(21)24-25-28)22(29)23-10-11-26-12-14-27(15-13-26)17-18-6-4-3-5-7-18/h3-9,16H,2,10-15,17H2,1H3,(H,23,29)
InChIKeyHBEQOTALZZXZOQ-UHFFFAOYSA-N
MW392.51 g/mol
LogP2.00
Rot. Bonds7

About N-[2-(4-benzylpiperazin-1-yl)ethyl]-1-ethylbenzotriazole-5-carboxamide

N-[2-(4-benzylpiperazin-1-yl)ethyl]-1-ethylbenzotriazole-5-carboxamide (PubChem CID 39982088) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is N-[2-(4-benzylpiperazin-1-yl)ethyl]-1-ethylbenzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperazin-1-yl)ethyl]-1-ethylbenzotriazole-5-carboxamide
PubChem CID39982088
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC NameN-[2-(4-benzylpiperazin-1-yl)ethyl]-1-ethylbenzotriazole-5-carboxamide
SMILESCCn1nnc2cc(C(=O)NCCN3CCN(Cc4ccccc4)CC3)ccc21
InChIInChI=1S/C22H28N6O/c1-2-28-21-9-8-19(16-20(21)24-25-28)22(29)23-10-11-26-12-14-27(15-13-26)17-18-6-4-3-5-7-18/h3-9,16H,2,10-15,17H2,1H3,(H,23,29)
InChIKeyHBEQOTALZZXZOQ-UHFFFAOYSA-N
XLogP2.00
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-ethyl-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]benzotriazole-5-carboxamide
CID 30900310
1-ethyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzotriazole-5-carboxamide
CID 18119095
N-butyl-1-ethylbenzotriazole-5-carboxamide
CID 18106233
1-[(3-methoxyphenyl)methyl]-N-(2-piperidin-1-ylethyl)benzotriazole-5-carboxamide
CID 53111369
1-benzyl-N-[2-(4-ethylpiperazin-1-yl)ethyl]-3-methyl-2-oxoquinoxaline-6-carboxamide
CID 53058369
1-ethyl-N-hexylbenzotriazole-5-carboxamide
CID 51339254
1-ethyl-N-(6-hydroxyhexyl)benzotriazole-5-carboxamide
CID 103918979
1-ethyl-N-[4-(N-methylanilino)butyl]benzotriazole-5-carboxamide
CID 60566120
1-ethyl-N-[(3-phenoxyphenyl)methyl]benzotriazole-5-carboxamide
CID 39021866
N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-methoxybenzamide
CID 39985567
1-ethyl-N-prop-2-ynylbenzotriazole-5-carboxamide
CID 30600317
N-[3-[2-(2,3-dihydroindol-1-yl)ethylcarbamoyl]phenyl]sulfonyl-1-ethylbenzotriazole-5-carboxamide
CID 167785550

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperazin-1-yl)ethyl]-1-ethylbenzotriazole-5-carboxamide?
The IUPAC name of N-[2-(4-benzylpiperazin-1-yl)ethyl]-1-ethylbenzotriazole-5-carboxamide (CID 39982088) is N-[2-(4-benzylpiperazin-1-yl)ethyl]-1-ethylbenzotriazole-5-carboxamide.
What is the SMILES notation for N-[2-(4-benzylpiperazin-1-yl)ethyl]-1-ethylbenzotriazole-5-carboxamide?
The canonical SMILES for N-[2-(4-benzylpiperazin-1-yl)ethyl]-1-ethylbenzotriazole-5-carboxamide is CCn1nnc2cc(C(=O)NCCN3CCN(Cc4ccccc4)CC3)ccc21.
What is the InChIKey of N-[2-(4-benzylpiperazin-1-yl)ethyl]-1-ethylbenzotriazole-5-carboxamide?
The InChIKey is HBEQOTALZZXZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O/c1-2-28-21-9-8-19(16-20(21)24-25-28)22(29)23-10-11-26-12-14-27(15-13-26)17-18-6-4-3-5-7-18/h3-9,16H,2,10-15,17H2,1H3,(H,23,29).
What are the key properties of N-[2-(4-benzylpiperazin-1-yl)ethyl]-1-ethylbenzotriazole-5-carboxamide?
N-[2-(4-benzylpiperazin-1-yl)ethyl]-1-ethylbenzotriazole-5-carboxamide has a molecular weight of 392.51 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperazin-1-yl)ethyl]-1-ethylbenzotriazole-5-carboxamide is sourced from PubChem (CID 39982088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).