4-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide;hydroiodide

C22H40IN5O — CID 111248658

IUPAC4-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide;hydroiodide
SMILESCCN(CC)C(=O)c1ccc(CN/C(=N/C)NCCN(C(C)C)C(C)C)cc1.I
InChIInChI=1S/C22H39N5O.HI/c1-8-26(9-2)21(28)20-12-10-19(11-13-20)16-25-22(23-7)24-14-15-27(17(3)4)18(5)6;/h10-13,17-18H,8-9,14-16H2,1-7H3,(H2,23,24,25);1H
InChIKeyHIUIDMHNNOVAOI-UHFFFAOYSA-N
MW517.50 g/mol
LogP3.57
Rot. Bonds10

About 4-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide;hydroiodide

4-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide;hydroiodide (PubChem CID 111248658) has the molecular formula C22H40IN5O and a molecular weight of 517.50 g/mol. Its IUPAC name is 4-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide;hydroiodide
PubChem CID111248658
Molecular FormulaC22H40IN5O
Molecular Weight517.50 g/mol
Exact Mass517.23
IUPAC Name4-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide;hydroiodide
SMILESCCN(CC)C(=O)c1ccc(CN/C(=N/C)NCCN(C(C)C)C(C)C)cc1.I
InChIInChI=1S/C22H39N5O.HI/c1-8-26(9-2)21(28)20-12-10-19(11-13-20)16-25-22(23-7)24-14-15-27(17(3)4)18(5)6;/h10-13,17-18H,8-9,14-16H2,1-7H3,(H2,23,24,25);1H
InChIKeyHIUIDMHNNOVAOI-UHFFFAOYSA-N
XLogP3.57
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.50
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

4-[[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide
CID 111692432
N,N-diethyl-4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzamide
CID 111179369
N,N-diethyl-4-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 110979598
N,N-diethyl-4-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide
CID 111161285
1-[[4-(dimethylamino)phenyl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111247026
N,N-diethyl-4-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111890457
4-[[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111691529
4-[[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide
CID 111718590
4-[[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide
CID 111649548
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111248564
N,N-diethyl-4-[[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide
CID 111940325
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111247798

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide;hydroiodide?
The IUPAC name of 4-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide;hydroiodide (CID 111248658) is 4-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide;hydroiodide is CCN(CC)C(=O)c1ccc(CN/C(=N/C)NCCN(C(C)C)C(C)C)cc1.I.
What is the InChIKey of 4-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide;hydroiodide?
The InChIKey is HIUIDMHNNOVAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O.HI/c1-8-26(9-2)21(28)20-12-10-19(11-13-20)16-25-22(23-7)24-14-15-27(17(3)4)18(5)6;/h10-13,17-18H,8-9,14-16H2,1-7H3,(H2,23,24,25);1H.
What are the key properties of 4-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide;hydroiodide?
4-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide;hydroiodide has a molecular weight of 517.50 g/mol, XLogP of 3.57, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide;hydroiodide is sourced from PubChem (CID 111248658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).