3-amino-4-(4-benzylpiperazin-1-yl)-N-(2-methoxyethyl)benzamide

C21H28N4O2 — CID 100633265

IUPAC3-amino-4-(4-benzylpiperazin-1-yl)-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(N)c1
InChIInChI=1S/C21H28N4O2/c1-27-14-9-23-21(26)18-7-8-20(19(22)15-18)25-12-10-24(11-13-25)16-17-5-3-2-4-6-17/h2-8,15H,9-14,16,22H2,1H3,(H,23,26)
InChIKeyWUUVFXAWGVULHK-UHFFFAOYSA-N
MW368.48 g/mol
LogP1.97
Rot. Bonds7

About 3-amino-4-(4-benzylpiperazin-1-yl)-N-(2-methoxyethyl)benzamide

3-amino-4-(4-benzylpiperazin-1-yl)-N-(2-methoxyethyl)benzamide (PubChem CID 100633265) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 3-amino-4-(4-benzylpiperazin-1-yl)-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name3-amino-4-(4-benzylpiperazin-1-yl)-N-(2-methoxyethyl)benzamide
PubChem CID100633265
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name3-amino-4-(4-benzylpiperazin-1-yl)-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(N)c1
InChIInChI=1S/C21H28N4O2/c1-27-14-9-23-21(26)18-7-8-20(19(22)15-18)25-12-10-24(11-13-25)16-17-5-3-2-4-6-17/h2-8,15H,9-14,16,22H2,1H3,(H,23,26)
InChIKeyWUUVFXAWGVULHK-UHFFFAOYSA-N
XLogP1.97
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-benzylpiperazin-1-yl)-N-(2-methoxyethyl)pyridine-4-carboxamide
CID 109166760
3-amino-N-ethyl-4-(4-ethylpiperazin-1-yl)benzamide
CID 83000329
2-(4-benzylpiperazin-1-yl)-5-bromoaniline
CID 11544746
(2R)-2-(4-benzylpiperazin-1-yl)-N-(2-methoxyethyl)propanamide
CID 9275184
N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-methoxybenzamide
CID 39985567
methyl 3-amino-4-[(3R)-4-benzyl-3-methylpiperazin-1-yl]benzoate
CID 66598906
N-[3-(4-benzylpiperazin-1-yl)propyl]-4-(2-methoxyethylsulfamoyl)benzamide
CID 55634096
2-(4-benzylpiperazin-1-yl)-5-[(2-chlorobenzoyl)amino]-N-(3-methoxypropyl)benzamide
CID 42752940
3-amino-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-[2-(2-fluorophenyl)ethyl]benzamide
CID 68631283
3-benzyl-N-(2-methoxyethyl)-2-oxo-1,3-benzoxazole-5-carboxamide
CID 53067053
3-[3-amino-4-(4-methylpiperazin-1-yl)phenyl]-N-(2-methoxyethyl)propanamide
CID 39112865
3-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-N-(2-methoxyethyl)benzamide
CID 46055929

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-benzylpiperazin-1-yl)-N-(2-methoxyethyl)benzamide?
The IUPAC name of 3-amino-4-(4-benzylpiperazin-1-yl)-N-(2-methoxyethyl)benzamide (CID 100633265) is 3-amino-4-(4-benzylpiperazin-1-yl)-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 3-amino-4-(4-benzylpiperazin-1-yl)-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 3-amino-4-(4-benzylpiperazin-1-yl)-N-(2-methoxyethyl)benzamide is COCCNC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(N)c1.
What is the InChIKey of 3-amino-4-(4-benzylpiperazin-1-yl)-N-(2-methoxyethyl)benzamide?
The InChIKey is WUUVFXAWGVULHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-27-14-9-23-21(26)18-7-8-20(19(22)15-18)25-12-10-24(11-13-25)16-17-5-3-2-4-6-17/h2-8,15H,9-14,16,22H2,1H3,(H,23,26).
What are the key properties of 3-amino-4-(4-benzylpiperazin-1-yl)-N-(2-methoxyethyl)benzamide?
3-amino-4-(4-benzylpiperazin-1-yl)-N-(2-methoxyethyl)benzamide has a molecular weight of 368.48 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-benzylpiperazin-1-yl)-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 100633265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).