N-[3-(benzotriazol-1-yl)propyl]-2-[1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide

C24H30N6O3 — CID 24817230

IUPACN-[3-(benzotriazol-1-yl)propyl]-2-[1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
SMILESCOc1ccc(CN2CCNC(=O)C2CC(=O)NCCCn2nnc3ccccc32)cc1C
InChIInChI=1S/C24H30N6O3/c1-17-14-18(8-9-22(17)33-2)16-29-13-11-26-24(32)21(29)15-23(31)25-10-5-12-30-20-7-4-3-6-19(20)27-28-30/h3-4,6-9,14,21H,5,10-13,15-16H2,1-2H3,(H,25,31)(H,26,32)
InChIKeyOBAZXKVAUBVVBS-UHFFFAOYSA-N
MW450.54 g/mol
LogP1.65
Rot. Bonds9

About N-[3-(benzotriazol-1-yl)propyl]-2-[1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide

N-[3-(benzotriazol-1-yl)propyl]-2-[1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide (PubChem CID 24817230) has the molecular formula C24H30N6O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is N-[3-(benzotriazol-1-yl)propyl]-2-[1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[3-(benzotriazol-1-yl)propyl]-2-[1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
PubChem CID24817230
Molecular FormulaC24H30N6O3
Molecular Weight450.54 g/mol
Exact Mass450.24
IUPAC NameN-[3-(benzotriazol-1-yl)propyl]-2-[1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
SMILESCOc1ccc(CN2CCNC(=O)C2CC(=O)NCCCn2nnc3ccccc32)cc1C
InChIInChI=1S/C24H30N6O3/c1-17-14-18(8-9-22(17)33-2)16-29-13-11-26-24(32)21(29)15-23(31)25-10-5-12-30-20-7-4-3-6-19(20)27-28-30/h3-4,6-9,14,21H,5,10-13,15-16H2,1-2H3,(H,25,31)(H,26,32)
InChIKeyOBAZXKVAUBVVBS-UHFFFAOYSA-N
XLogP1.65
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(benzotriazol-1-yl)propyl]-2-[1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide?
The IUPAC name of N-[3-(benzotriazol-1-yl)propyl]-2-[1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide (CID 24817230) is N-[3-(benzotriazol-1-yl)propyl]-2-[1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide.
What is the SMILES notation for N-[3-(benzotriazol-1-yl)propyl]-2-[1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide?
The canonical SMILES for N-[3-(benzotriazol-1-yl)propyl]-2-[1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide is COc1ccc(CN2CCNC(=O)C2CC(=O)NCCCn2nnc3ccccc32)cc1C.
What is the InChIKey of N-[3-(benzotriazol-1-yl)propyl]-2-[1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide?
The InChIKey is OBAZXKVAUBVVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O3/c1-17-14-18(8-9-22(17)33-2)16-29-13-11-26-24(32)21(29)15-23(31)25-10-5-12-30-20-7-4-3-6-19(20)27-28-30/h3-4,6-9,14,21H,5,10-13,15-16H2,1-2H3,(H,25,31)(H,26,32).
What are the key properties of N-[3-(benzotriazol-1-yl)propyl]-2-[1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide?
N-[3-(benzotriazol-1-yl)propyl]-2-[1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide has a molecular weight of 450.54 g/mol, XLogP of 1.65, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzotriazol-1-yl)propyl]-2-[1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide is sourced from PubChem (CID 24817230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).