N-[2-(dimethylamino)ethyl]-3-[[[N-methyl-C-(3-methyl-3-propylpiperidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide

C23H40IN5O — CID 109490951

IUPACN-[2-(dimethylamino)ethyl]-3-[[[N-methyl-C-(3-methyl-3-propylpiperidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCCC1(C)CCCN(/C(=N/C)NCc2cccc(C(=O)NCCN(C)C)c2)C1.I
InChIInChI=1S/C23H39N5O.HI/c1-6-11-23(2)12-8-14-28(18-23)22(24-3)26-17-19-9-7-10-20(16-19)21(29)25-13-15-27(4)5;/h7,9-10,16H,6,8,11-15,17-18H2,1-5H3,(H,24,26)(H,25,29);1H
InChIKeyDFEYSSJCVMUIKN-UHFFFAOYSA-N
MW529.51 g/mol
LogP3.57
Rot. Bonds8

About N-[2-(dimethylamino)ethyl]-3-[[[N-methyl-C-(3-methyl-3-propylpiperidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide

N-[2-(dimethylamino)ethyl]-3-[[[N-methyl-C-(3-methyl-3-propylpiperidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 109490951) has the molecular formula C23H40IN5O and a molecular weight of 529.51 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-[[[N-methyl-C-(3-methyl-3-propylpiperidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-[[[N-methyl-C-(3-methyl-3-propylpiperidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID109490951
Molecular FormulaC23H40IN5O
Molecular Weight529.51 g/mol
Exact Mass529.23
IUPAC NameN-[2-(dimethylamino)ethyl]-3-[[[N-methyl-C-(3-methyl-3-propylpiperidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCCC1(C)CCCN(/C(=N/C)NCc2cccc(C(=O)NCCN(C)C)c2)C1.I
InChIInChI=1S/C23H39N5O.HI/c1-6-11-23(2)12-8-14-28(18-23)22(24-3)26-17-19-9-7-10-20(16-19)21(29)25-13-15-27(4)5;/h7,9-10,16H,6,8,11-15,17-18H2,1-5H3,(H,24,26)(H,25,29);1H
InChIKeyDFEYSSJCVMUIKN-UHFFFAOYSA-N
XLogP3.57
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.51
LogP ≤ 53.57
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'}

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Related Compounds

N-methyl-3-[[[N-methyl-C-(3-methyl-3-propylpiperidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 109490146
N-[2-(dimethylamino)ethyl]-3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111153414
ethyl 1-[N-[[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993574
N-[2-(dimethylamino)ethyl]-3-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111148424
3-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 109415520
3-[2-[[ethylamino-(3-methyl-3-propylpiperidin-1-yl)methylidene]amino]ethyl]-N-methylbenzamide
CID 109490910
N-[2-(dimethylamino)ethyl]-3-[[(N'-methylcarbamimidoyl)amino]methyl]benzamide
CID 110935106
3-[[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111739761
3-[[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 111745316
3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 110950795
N-[2-(dimethylamino)ethyl]-3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]benzamide
CID 111128769
3-[[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 110990532

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-[[[N-methyl-C-(3-methyl-3-propylpiperidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-[[[N-methyl-C-(3-methyl-3-propylpiperidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide (CID 109490951) is N-[2-(dimethylamino)ethyl]-3-[[[N-methyl-C-(3-methyl-3-propylpiperidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-[[[N-methyl-C-(3-methyl-3-propylpiperidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-[[[N-methyl-C-(3-methyl-3-propylpiperidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide is CCCC1(C)CCCN(/C(=N/C)NCc2cccc(C(=O)NCCN(C)C)c2)C1.I.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-[[[N-methyl-C-(3-methyl-3-propylpiperidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is DFEYSSJCVMUIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O.HI/c1-6-11-23(2)12-8-14-28(18-23)22(24-3)26-17-19-9-7-10-20(16-19)21(29)25-13-15-27(4)5;/h7,9-10,16H,6,8,11-15,17-18H2,1-5H3,(H,24,26)(H,25,29);1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-3-[[[N-methyl-C-(3-methyl-3-propylpiperidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide?
N-[2-(dimethylamino)ethyl]-3-[[[N-methyl-C-(3-methyl-3-propylpiperidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 529.51 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-[[[N-methyl-C-(3-methyl-3-propylpiperidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 109490951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).