benzyl 3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide

C24H31IN4O3 — CID 110963664

IUPACbenzyl 3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)OCc2ccccc2)c1)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C24H30N4O3.HI/c1-3-25-24(28-14-12-27(13-15-28)19(2)29)26-17-21-10-7-11-22(16-21)23(30)31-18-20-8-5-4-6-9-20;/h4-11,16H,3,12-15,17-18H2,1-2H3,(H,25,26);1H
InChIKeyWRLZMVVASOJTKQ-UHFFFAOYSA-N
MW550.44 g/mol
LogP3.29
Rot. Bonds6

About benzyl 3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide

benzyl 3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide (PubChem CID 110963664) has the molecular formula C24H31IN4O3 and a molecular weight of 550.44 g/mol. Its IUPAC name is benzyl 3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide.

Molecular Properties

Compound Namebenzyl 3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide
PubChem CID110963664
Molecular FormulaC24H31IN4O3
Molecular Weight550.44 g/mol
Exact Mass550.14
IUPAC Namebenzyl 3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)OCc2ccccc2)c1)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C24H30N4O3.HI/c1-3-25-24(28-14-12-27(13-15-28)19(2)29)26-17-21-10-7-11-22(16-21)23(30)31-18-20-8-5-4-6-9-20;/h4-11,16H,3,12-15,17-18H2,1-2H3,(H,25,26);1H
InChIKeyWRLZMVVASOJTKQ-UHFFFAOYSA-N
XLogP3.29
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.44
LogP ≤ 53.29
H-Bond Donors ≤ 51
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

4-acetyl-N'-benzyl-N-ethylpiperazine-1-carboximidamide
CID 110962963
3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide
CID 110962648
4-acetyl-N-ethyl-N'-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110963218
ethyl 4-[N'-[(3-carbamoylphenyl)methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111162722
4-acetyl-N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110963260
3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 110962775
3-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]benzamide
CID 110955462
4-acetyl-N'-[(3-cyanophenyl)methyl]-N-ethylpiperazine-1-carboximidamide
CID 110962407
3-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111132638
N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 110963978
N-[3-[[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 110961808
N-ethyl-3-[[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111148264

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide?
The IUPAC name of benzyl 3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide (CID 110963664) is benzyl 3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide.
What is the SMILES notation for benzyl 3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide?
The canonical SMILES for benzyl 3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide is CCN/C(=N\Cc1cccc(C(=O)OCc2ccccc2)c1)N1CCN(C(C)=O)CC1.I.
What is the InChIKey of benzyl 3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide?
The InChIKey is WRLZMVVASOJTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3.HI/c1-3-25-24(28-14-12-27(13-15-28)19(2)29)26-17-21-10-7-11-22(16-21)23(30)31-18-20-8-5-4-6-9-20;/h4-11,16H,3,12-15,17-18H2,1-2H3,(H,25,26);1H.
What are the key properties of benzyl 3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide?
benzyl 3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide has a molecular weight of 550.44 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide is sourced from PubChem (CID 110963664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).