4-acetyl-N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide

C19H32IN5O — CID 110963260

IUPAC4-acetyl-N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(CN(C)C)c1)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C19H31N5O.HI/c1-5-20-19(24-11-9-23(10-12-24)16(2)25)21-14-17-7-6-8-18(13-17)15-22(3)4;/h6-8,13H,5,9-12,14-15H2,1-4H3,(H,20,21);1H
InChIKeyXRDQQISSSINYRY-UHFFFAOYSA-N
MW473.40 g/mol
LogP2.00
Rot. Bonds5

About 4-acetyl-N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide

4-acetyl-N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 110963260) has the molecular formula C19H32IN5O and a molecular weight of 473.40 g/mol. Its IUPAC name is 4-acetyl-N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-acetyl-N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
PubChem CID110963260
Molecular FormulaC19H32IN5O
Molecular Weight473.40 g/mol
Exact Mass473.17
IUPAC Name4-acetyl-N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(CN(C)C)c1)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C19H31N5O.HI/c1-5-20-19(24-11-9-23(10-12-24)16(2)25)21-14-17-7-6-8-18(13-17)15-22(3)4;/h6-8,13H,5,9-12,14-15H2,1-4H3,(H,20,21);1H
InChIKeyXRDQQISSSINYRY-UHFFFAOYSA-N
XLogP2.00
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.40
LogP ≤ 52.00
H-Bond Donors ≤ 51
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'}

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Related Compounds

ethyl 4-[N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111163254
N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111184874
3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 110962775
4-acetyl-N'-benzyl-N-ethylpiperazine-1-carboximidamide
CID 110962963
4-acetyl-N'-[(3-cyanophenyl)methyl]-N-ethylpiperazine-1-carboximidamide
CID 110962407
N-ethyl-N'-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide
CID 111166707
N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 110963706
3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide
CID 110962648
N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylbutanamide
CID 110962411
benzyl 3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide
CID 110963664
N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727280
N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 110963978

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-acetyl-N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide (CID 110963260) is 4-acetyl-N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-acetyl-N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-acetyl-N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1cccc(CN(C)C)c1)N1CCN(C(C)=O)CC1.I.
What is the InChIKey of 4-acetyl-N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is XRDQQISSSINYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O.HI/c1-5-20-19(24-11-9-23(10-12-24)16(2)25)21-14-17-7-6-8-18(13-17)15-22(3)4;/h6-8,13H,5,9-12,14-15H2,1-4H3,(H,20,21);1H.
What are the key properties of 4-acetyl-N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?
4-acetyl-N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 473.40 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110963260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).