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

C25H36IN5O2 — CID 111133162

IUPAC3-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
SMILESCCCNC(=O)c1cccc(C/N=C(\NCC)N2CCN(c3ccccc3OC)CC2)c1.I
InChIInChI=1S/C25H35N5O2.HI/c1-4-13-27-24(31)21-10-8-9-20(18-21)19-28-25(26-5-2)30-16-14-29(15-17-30)22-11-6-7-12-23(22)32-3;/h6-12,18H,4-5,13-17,19H2,1-3H3,(H,26,28)(H,27,31);1H
InChIKeyZYXAUZNAXVICPU-UHFFFAOYSA-N
MW565.50 g/mol
LogP3.74
Rot. Bonds8

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

3-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide (PubChem CID 111133162) has the molecular formula C25H36IN5O2 and a molecular weight of 565.50 g/mol. Its IUPAC name is 3-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
PubChem CID111133162
Molecular FormulaC25H36IN5O2
Molecular Weight565.50 g/mol
Exact Mass565.19
IUPAC Name3-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
SMILESCCCNC(=O)c1cccc(C/N=C(\NCC)N2CCN(c3ccccc3OC)CC2)c1.I
InChIInChI=1S/C25H35N5O2.HI/c1-4-13-27-24(31)21-10-8-9-20(18-21)19-28-25(26-5-2)30-16-14-29(15-17-30)22-11-6-7-12-23(22)32-3;/h6-12,18H,4-5,13-17,19H2,1-3H3,(H,26,28)(H,27,31);1H
InChIKeyZYXAUZNAXVICPU-UHFFFAOYSA-N
XLogP3.74
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.50
LogP ≤ 53.74
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]benzamide;hydroiodide
CID 111132638
N-ethyl-4-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111132954
N-ethyl-3-[[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111148264
N-[2-[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]-3-methoxybenzamide
CID 111132767
2-[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]-N-propylacetamide;hydroiodide
CID 111133838
3-[[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]-N-propylbenzamide
CID 111212019
N-ethyl-4-(2-methoxyphenyl)-N'-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 111133661
3-[[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]methyl]-N-propylbenzamide
CID 109426222
N-[2-[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]pyridine-3-carboxamide
CID 111133417
N-ethyl-4-(2-methoxyphenyl)-N'-[(4-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111132918
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

Frequently Asked Questions

What is the IUPAC name of 3-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide?
The IUPAC name of 3-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide (CID 111133162) is 3-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide.
What is the SMILES notation for 3-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide?
The canonical SMILES for 3-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide is CCCNC(=O)c1cccc(C/N=C(\NCC)N2CCN(c3ccccc3OC)CC2)c1.I.
What is the InChIKey of 3-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide?
The InChIKey is ZYXAUZNAXVICPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O2.HI/c1-4-13-27-24(31)21-10-8-9-20(18-21)19-28-25(26-5-2)30-16-14-29(15-17-30)22-11-6-7-12-23(22)32-3;/h6-12,18H,4-5,13-17,19H2,1-3H3,(H,26,28)(H,27,31);1H.
What are the key properties of 3-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide?
3-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide has a molecular weight of 565.50 g/mol, XLogP of 3.74, 8 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]-N-propylbenzamide;hydroiodide is sourced from PubChem (CID 111133162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).