2-(dimethylamino)-N-[3-[[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide

C22H39IN6O — CID 111568050

IUPAC2-(dimethylamino)-N-[3-[[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
SMILESCCC1CCCCN1CCN/C(=N\C)NCc1cccc(NC(=O)CN(C)C)c1.I
InChIInChI=1S/C22H38N6O.HI/c1-5-20-11-6-7-13-28(20)14-12-24-22(23-2)25-16-18-9-8-10-19(15-18)26-21(29)17-27(3)4;/h8-10,15,20H,5-7,11-14,16-17H2,1-4H3,(H,26,29)(H2,23,24,25);1H
InChIKeyGMSRDZXSXDFOQE-UHFFFAOYSA-N
MW530.50 g/mol
LogP2.73
Rot. Bonds9

About 2-(dimethylamino)-N-[3-[[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide

2-(dimethylamino)-N-[3-[[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide (PubChem CID 111568050) has the molecular formula C22H39IN6O and a molecular weight of 530.50 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[3-[[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[3-[[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
PubChem CID111568050
Molecular FormulaC22H39IN6O
Molecular Weight530.50 g/mol
Exact Mass530.22
IUPAC Name2-(dimethylamino)-N-[3-[[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
SMILESCCC1CCCCN1CCN/C(=N\C)NCc1cccc(NC(=O)CN(C)C)c1.I
InChIInChI=1S/C22H38N6O.HI/c1-5-20-11-6-7-13-28(20)14-12-24-22(23-2)25-16-18-9-8-10-19(15-18)26-21(29)17-27(3)4;/h8-10,15,20H,5-7,11-14,16-17H2,1-4H3,(H,26,29)(H2,23,24,25);1H
InChIKeyGMSRDZXSXDFOQE-UHFFFAOYSA-N
XLogP2.73
TPSA72.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.50
LogP ≤ 52.73
H-Bond Donors ≤ 53
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

1-[[3-(dimethylamino)phenyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111568758
N-ethyl-2-[3-[[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111568142
N-benzyl-2-[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111567572
1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111568049
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine
CID 111568351
N-cyclopropyl-2-[3-[[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111567623
2-(dimethylamino)-N-[3-[[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111222838
2-(dimethylamino)-N-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenyl]acetamide
CID 111017303
2-(dimethylamino)-N-[3-[[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111210574
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine
CID 111567883
N-[3-[2-[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111568343
2-(dimethylamino)-N-[3-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 109469314

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[3-[[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?
The IUPAC name of 2-(dimethylamino)-N-[3-[[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide (CID 111568050) is 2-(dimethylamino)-N-[3-[[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide.
What is the SMILES notation for 2-(dimethylamino)-N-[3-[[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?
The canonical SMILES for 2-(dimethylamino)-N-[3-[[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide is CCC1CCCCN1CCN/C(=N\C)NCc1cccc(NC(=O)CN(C)C)c1.I.
What is the InChIKey of 2-(dimethylamino)-N-[3-[[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?
The InChIKey is GMSRDZXSXDFOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N6O.HI/c1-5-20-11-6-7-13-28(20)14-12-24-22(23-2)25-16-18-9-8-10-19(15-18)26-21(29)17-27(3)4;/h8-10,15,20H,5-7,11-14,16-17H2,1-4H3,(H,26,29)(H2,23,24,25);1H.
What are the key properties of 2-(dimethylamino)-N-[3-[[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?
2-(dimethylamino)-N-[3-[[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide has a molecular weight of 530.50 g/mol, XLogP of 2.73, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[3-[[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 111568050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).