3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide

C21H34IN5O2 — CID 110962648

IUPAC3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC(C)CC)c1)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C21H33N5O2.HI/c1-5-16(3)24-20(28)19-9-7-8-18(14-19)15-23-21(22-6-2)26-12-10-25(11-13-26)17(4)27;/h7-9,14,16H,5-6,10-13,15H2,1-4H3,(H,22,23)(H,24,28);1H
InChIKeyCQRQNYIMRQHBKB-UHFFFAOYSA-N
MW515.44 g/mol
LogP2.46
Rot. Bonds6

About 3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide

3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide (PubChem CID 110962648) has the molecular formula C21H34IN5O2 and a molecular weight of 515.44 g/mol. Its IUPAC name is 3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide
PubChem CID110962648
Molecular FormulaC21H34IN5O2
Molecular Weight515.44 g/mol
Exact Mass515.18
IUPAC Name3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC(C)CC)c1)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C21H33N5O2.HI/c1-5-16(3)24-20(28)19-9-7-8-18(14-19)15-23-21(22-6-2)26-12-10-25(11-13-26)17(4)27;/h7-9,14,16H,5-6,10-13,15H2,1-4H3,(H,22,23)(H,24,28);1H
InChIKeyCQRQNYIMRQHBKB-UHFFFAOYSA-N
XLogP2.46
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.44
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

Analyze 3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-butan-2-yl-3-[[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]methyl]benzamide;hydroiodide
CID 111206449
3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 110962775
N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylbutanamide
CID 110962411
N-butan-2-yl-3-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111000898
benzyl 3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide
CID 110963664
N-butan-2-yl-3-[[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]methyl]benzamide
CID 111740832
4-acetyl-N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110963260
tert-butyl N-[1-[N'-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729075
4-acetyl-N'-benzyl-N-ethylpiperazine-1-carboximidamide
CID 110962963
N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide
CID 110964093
3-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 110943749
4-acetyl-N'-[(3-cyanophenyl)methyl]-N-ethylpiperazine-1-carboximidamide
CID 110962407

Frequently Asked Questions

What is the IUPAC name of 3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide?
The IUPAC name of 3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide (CID 110962648) is 3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide.
What is the SMILES notation for 3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide?
The canonical SMILES for 3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide is CCN/C(=N\Cc1cccc(C(=O)NC(C)CC)c1)N1CCN(C(C)=O)CC1.I.
What is the InChIKey of 3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide?
The InChIKey is CQRQNYIMRQHBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2.HI/c1-5-16(3)24-20(28)19-9-7-8-18(14-19)15-23-21(22-6-2)26-12-10-25(11-13-26)17(4)27;/h7-9,14,16H,5-6,10-13,15H2,1-4H3,(H,22,23)(H,24,28);1H.
What are the key properties of 3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide?
3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide has a molecular weight of 515.44 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide is sourced from PubChem (CID 110962648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).