N-benzyl-N-ethyl-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]aniline

C21H28N4 — CID 6901390

IUPACN-benzyl-N-ethyl-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]aniline
SMILESCCN(Cc1ccccc1)c1ccc(/C=N/N2CCN(C)CC2)cc1
InChIInChI=1S/C21H28N4/c1-3-24(18-20-7-5-4-6-8-20)21-11-9-19(10-12-21)17-22-25-15-13-23(2)14-16-25/h4-12,17H,3,13-16,18H2,1-2H3/b22-17+
InChIKeyWTVVACKAONFHBF-OQKWZONESA-N
MW336.48 g/mol
LogP3.29
Rot. Bonds6

About N-benzyl-N-ethyl-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]aniline

N-benzyl-N-ethyl-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]aniline (PubChem CID 6901390) has the molecular formula C21H28N4 and a molecular weight of 336.48 g/mol. Its IUPAC name is N-benzyl-N-ethyl-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]aniline.

Molecular Properties

Compound NameN-benzyl-N-ethyl-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]aniline
PubChem CID6901390
Molecular FormulaC21H28N4
Molecular Weight336.48 g/mol
Exact Mass336.23
IUPAC NameN-benzyl-N-ethyl-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]aniline
SMILESCCN(Cc1ccccc1)c1ccc(/C=N/N2CCN(C)CC2)cc1
InChIInChI=1S/C21H28N4/c1-3-24(18-20-7-5-4-6-8-20)21-11-9-19(10-12-21)17-22-25-15-13-23(2)14-16-25/h4-12,17H,3,13-16,18H2,1-2H3/b22-17+
InChIKeyWTVVACKAONFHBF-OQKWZONESA-N
XLogP3.29
TPSA22.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-ethyl-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]aniline?
The IUPAC name of N-benzyl-N-ethyl-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]aniline (CID 6901390) is N-benzyl-N-ethyl-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]aniline.
What is the SMILES notation for N-benzyl-N-ethyl-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]aniline?
The canonical SMILES for N-benzyl-N-ethyl-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]aniline is CCN(Cc1ccccc1)c1ccc(/C=N/N2CCN(C)CC2)cc1.
What is the InChIKey of N-benzyl-N-ethyl-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]aniline?
The InChIKey is WTVVACKAONFHBF-OQKWZONESA-N. The full InChI is InChI=1S/C21H28N4/c1-3-24(18-20-7-5-4-6-8-20)21-11-9-19(10-12-21)17-22-25-15-13-23(2)14-16-25/h4-12,17H,3,13-16,18H2,1-2H3/b22-17+.
What are the key properties of N-benzyl-N-ethyl-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]aniline?
N-benzyl-N-ethyl-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]aniline has a molecular weight of 336.48 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-ethyl-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]aniline is sourced from PubChem (CID 6901390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).