N-ethyl-4-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]benzamide

C22H30N6O — CID 111221135

IUPACN-ethyl-4-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]benzamide
SMILESCCNC(=O)c1ccc(C/N=C(\NCC)N2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C22H30N6O/c1-3-23-21(29)19-10-8-18(9-11-19)17-26-22(24-4-2)28-15-13-27(14-16-28)20-7-5-6-12-25-20/h5-12H,3-4,13-17H2,1-2H3,(H,23,29)(H,24,26)
InChIKeyVCBFZAHPSWKQJW-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.12
Rot. Bonds6

About N-ethyl-4-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]benzamide

N-ethyl-4-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]benzamide (PubChem CID 111221135) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is N-ethyl-4-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]benzamide.

Molecular Properties

Compound NameN-ethyl-4-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]benzamide
PubChem CID111221135
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC NameN-ethyl-4-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]benzamide
SMILESCCNC(=O)c1ccc(C/N=C(\NCC)N2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C22H30N6O/c1-3-23-21(29)19-10-8-18(9-11-19)17-26-22(24-4-2)28-15-13-27(14-16-28)20-7-5-6-12-25-20/h5-12H,3-4,13-17H2,1-2H3,(H,23,29)(H,24,26)
InChIKeyVCBFZAHPSWKQJW-UHFFFAOYSA-N
XLogP2.12
TPSA72.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-4-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]benzamide;hydroiodide
CID 111221134
N-[2-[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]ethyl]benzamide;hydroiodide
CID 111220774
N'-[[4-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111220120
N-ethyl-N'-[(3-hydroxyphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220797
N-ethyl-4-pyridin-2-yl-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111220147
N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219239
N-ethyl-N'-[(6-methoxy-3-pyridinyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219682
N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111220476
N-ethyl-N'-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221136
N-ethyl-N'-(2-methoxyethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219949
N-ethyl-N'-[[3-(2-methoxyethoxy)phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219476
N-ethyl-4-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111132954

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]benzamide?
The IUPAC name of N-ethyl-4-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]benzamide (CID 111221135) is N-ethyl-4-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]benzamide.
What is the SMILES notation for N-ethyl-4-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]benzamide?
The canonical SMILES for N-ethyl-4-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]benzamide is CCNC(=O)c1ccc(C/N=C(\NCC)N2CCN(c3ccccn3)CC2)cc1.
What is the InChIKey of N-ethyl-4-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]benzamide?
The InChIKey is VCBFZAHPSWKQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O/c1-3-23-21(29)19-10-8-18(9-11-19)17-26-22(24-4-2)28-15-13-27(14-16-28)20-7-5-6-12-25-20/h5-12H,3-4,13-17H2,1-2H3,(H,23,29)(H,24,26).
What are the key properties of N-ethyl-4-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]benzamide?
N-ethyl-4-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]benzamide has a molecular weight of 394.52 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]benzamide is sourced from PubChem (CID 111221135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).