3-[2-[[N-ethyl-N'-[(2-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide

C25H36IN5O2 — CID 111668401

IUPAC3-[2-[[N-ethyl-N'-[(2-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1N1CCOCC1)NCCc1cccc(C(=O)N(C)C)c1.I
InChIInChI=1S/C25H35N5O2.HI/c1-4-26-25(27-13-12-20-8-7-10-21(18-20)24(31)29(2)3)28-19-22-9-5-6-11-23(22)30-14-16-32-17-15-30;/h5-11,18H,4,12-17,19H2,1-3H3,(H2,26,27,28);1H
InChIKeyJUDMLTSOIWODCP-UHFFFAOYSA-N
MW565.50 g/mol
LogP3.14
Rot. Bonds8

About 3-[2-[[N-ethyl-N'-[(2-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide

3-[2-[[N-ethyl-N'-[(2-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111668401) has the molecular formula C25H36IN5O2 and a molecular weight of 565.50 g/mol. Its IUPAC name is 3-[2-[[N-ethyl-N'-[(2-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[2-[[N-ethyl-N'-[(2-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID111668401
Molecular FormulaC25H36IN5O2
Molecular Weight565.50 g/mol
Exact Mass565.19
IUPAC Name3-[2-[[N-ethyl-N'-[(2-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1N1CCOCC1)NCCc1cccc(C(=O)N(C)C)c1.I
InChIInChI=1S/C25H35N5O2.HI/c1-4-26-25(27-13-12-20-8-7-10-21(18-20)24(31)29(2)3)28-19-22-9-5-6-11-23(22)30-14-16-32-17-15-30;/h5-11,18H,4,12-17,19H2,1-3H3,(H2,26,27,28);1H
InChIKeyJUDMLTSOIWODCP-UHFFFAOYSA-N
XLogP3.14
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.50
LogP ≤ 53.14
H-Bond Donors ≤ 52
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

3-[2-[[N-ethyl-N'-[(2-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111631711
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111229441
1-butyl-3-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111151495
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111354499
1-ethyl-3-[(2-ethylphenyl)methyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111635340
3-[2-[[N-ethyl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669535
1-ethyl-3-(3-methylbutyl)-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 110977888
3-[2-[[N'-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669203
3-[2-[[N'-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111670764
3-[2-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111670262
3-[2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669542
3-[2-[[N-ethyl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669536

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-ethyl-N'-[(2-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 3-[2-[[N-ethyl-N'-[(2-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide (CID 111668401) is 3-[2-[[N-ethyl-N'-[(2-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 3-[2-[[N-ethyl-N'-[(2-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 3-[2-[[N-ethyl-N'-[(2-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide is CCN/C(=N\Cc1ccccc1N1CCOCC1)NCCc1cccc(C(=O)N(C)C)c1.I.
What is the InChIKey of 3-[2-[[N-ethyl-N'-[(2-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is JUDMLTSOIWODCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O2.HI/c1-4-26-25(27-13-12-20-8-7-10-21(18-20)24(31)29(2)3)28-19-22-9-5-6-11-23(22)30-14-16-32-17-15-30;/h5-11,18H,4,12-17,19H2,1-3H3,(H2,26,27,28);1H.
What are the key properties of 3-[2-[[N-ethyl-N'-[(2-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
3-[2-[[N-ethyl-N'-[(2-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 565.50 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-ethyl-N'-[(2-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111668401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).