3-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide

C22H30IN5O2 — CID 111132638

IUPAC3-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(N)=O)c1)N1CCN(c2ccccc2OC)CC1.I
InChIInChI=1S/C22H29N5O2.HI/c1-3-24-22(25-16-17-7-6-8-18(15-17)21(23)28)27-13-11-26(12-14-27)19-9-4-5-10-20(19)29-2;/h4-10,15H,3,11-14,16H2,1-2H3,(H2,23,28)(H,24,25);1H
InChIKeySHAQJMVIRYHQNP-UHFFFAOYSA-N
MW523.42 g/mol
LogP2.70
Rot. Bonds6

About 3-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide

3-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 111132638) has the molecular formula C22H30IN5O2 and a molecular weight of 523.42 g/mol. Its IUPAC name is 3-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID111132638
Molecular FormulaC22H30IN5O2
Molecular Weight523.42 g/mol
Exact Mass523.14
IUPAC Name3-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(N)=O)c1)N1CCN(c2ccccc2OC)CC1.I
InChIInChI=1S/C22H29N5O2.HI/c1-3-24-22(25-16-17-7-6-8-18(15-17)21(23)28)27-13-11-26(12-14-27)19-9-4-5-10-20(19)29-2;/h4-10,15H,3,11-14,16H2,1-2H3,(H2,23,28)(H,24,25);1H
InChIKeySHAQJMVIRYHQNP-UHFFFAOYSA-N
XLogP2.70
TPSA83.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.42
LogP ≤ 52.70
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111133162
3-[[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111238354
N-ethyl-4-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111132954
ethyl 4-[N'-[(3-carbamoylphenyl)methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111162722
3-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]benzamide
CID 110955462
N-ethyl-4-(2-methoxyphenyl)-N'-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 111133661
N-ethyl-4-(2-methoxyphenyl)-N'-[(4-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111132918
N-ethyl-3-[[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111148264
N-ethyl-4-(2-methoxyphenyl)-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111133568
N-ethyl-4-(2-methoxyphenyl)-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111133537
N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide
CID 111133157
N-[2-[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]-3-methoxybenzamide
CID 111132767

Frequently Asked Questions

What is the IUPAC name of 3-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of 3-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide (CID 111132638) is 3-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for 3-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for 3-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide is CCN/C(=N\Cc1cccc(C(N)=O)c1)N1CCN(c2ccccc2OC)CC1.I.
What is the InChIKey of 3-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is SHAQJMVIRYHQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2.HI/c1-3-24-22(25-16-17-7-6-8-18(15-17)21(23)28)27-13-11-26(12-14-27)19-9-4-5-10-20(19)29-2;/h4-10,15H,3,11-14,16H2,1-2H3,(H2,23,28)(H,24,25);1H.
What are the key properties of 3-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide?
3-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 523.42 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111132638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).