3,4-dichloro-N-[2-[[N'-(4-ethoxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide

C18H29Cl2IN4O2 — CID 111943998

IUPAC3,4-dichloro-N-[2-[[N'-(4-ethoxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESCCN/C(=N\CCCCOCC)NCCNC(=O)c1ccc(Cl)c(Cl)c1.I
InChIInChI=1S/C18H28Cl2N4O2.HI/c1-3-21-18(23-9-5-6-12-26-4-2)24-11-10-22-17(25)14-7-8-15(19)16(20)13-14;/h7-8,13H,3-6,9-12H2,1-2H3,(H,22,25)(H2,21,23,24);1H
InChIKeyINUOOFXTPKKGKW-UHFFFAOYSA-N
MW531.27 g/mol
LogP3.71
Rot. Bonds11

About 3,4-dichloro-N-[2-[[N'-(4-ethoxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide

3,4-dichloro-N-[2-[[N'-(4-ethoxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 111943998) has the molecular formula C18H29Cl2IN4O2 and a molecular weight of 531.27 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-[[N'-(4-ethoxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound Name3,4-dichloro-N-[2-[[N'-(4-ethoxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
PubChem CID111943998
Molecular FormulaC18H29Cl2IN4O2
Molecular Weight531.27 g/mol
Exact Mass530.07
IUPAC Name3,4-dichloro-N-[2-[[N'-(4-ethoxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESCCN/C(=N\CCCCOCC)NCCNC(=O)c1ccc(Cl)c(Cl)c1.I
InChIInChI=1S/C18H28Cl2N4O2.HI/c1-3-21-18(23-9-5-6-12-26-4-2)24-11-10-22-17(25)14-7-8-15(19)16(20)13-14;/h7-8,13H,3-6,9-12H2,1-2H3,(H,22,25)(H2,21,23,24);1H
InChIKeyINUOOFXTPKKGKW-UHFFFAOYSA-N
XLogP3.71
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.27
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
CID 111224433
N-[2-[[N'-(2-ethoxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
CID 111894358
3,4-dichloro-N-[2-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide
CID 110971701
N-[2-[[N'-(4-ethoxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111943872
3,4-dichloro-N-[2-[[N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111932191
3,4-dichloro-N-[2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111953568
2-(4-ethoxybutyl)-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111896119
N-[4-[2-[[N'-(4-ethoxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111944142
N-[2-[[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 111239039
N-[2-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 111404770
4-[[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111894990
N-[2-(dimethylamino)ethyl]-3-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111944108

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-[[N'-(4-ethoxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The IUPAC name of 3,4-dichloro-N-[2-[[N'-(4-ethoxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 111943998) is 3,4-dichloro-N-[2-[[N'-(4-ethoxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for 3,4-dichloro-N-[2-[[N'-(4-ethoxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for 3,4-dichloro-N-[2-[[N'-(4-ethoxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide is CCN/C(=N\CCCCOCC)NCCNC(=O)c1ccc(Cl)c(Cl)c1.I.
What is the InChIKey of 3,4-dichloro-N-[2-[[N'-(4-ethoxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The InChIKey is INUOOFXTPKKGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28Cl2N4O2.HI/c1-3-21-18(23-9-5-6-12-26-4-2)24-11-10-22-17(25)14-7-8-15(19)16(20)13-14;/h7-8,13H,3-6,9-12H2,1-2H3,(H,22,25)(H2,21,23,24);1H.
What are the key properties of 3,4-dichloro-N-[2-[[N'-(4-ethoxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?
3,4-dichloro-N-[2-[[N'-(4-ethoxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 531.27 g/mol, XLogP of 3.71, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[2-[[N'-(4-ethoxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111943998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).