3-[2-[[N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide

C22H34IN5O2 — CID 111631631

IUPAC3-[2-[[N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
SMILESCCN(CC)C(CN/C(=N\C)NCCc1cccc(C(=O)NC)c1)c1ccco1.I
InChIInChI=1S/C22H33N5O2.HI/c1-5-27(6-2)19(20-11-8-14-29-20)16-26-22(24-4)25-13-12-17-9-7-10-18(15-17)21(28)23-3;/h7-11,14-15,19H,5-6,12-13,16H2,1-4H3,(H,23,28)(H2,24,25,26);1H
InChIKeyKOQVDNSTTSMSLD-UHFFFAOYSA-N
MW527.45 g/mol
LogP3.05
Rot. Bonds10

About 3-[2-[[N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide

3-[2-[[N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide (PubChem CID 111631631) has the molecular formula C22H34IN5O2 and a molecular weight of 527.45 g/mol. Its IUPAC name is 3-[2-[[N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[2-[[N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
PubChem CID111631631
Molecular FormulaC22H34IN5O2
Molecular Weight527.45 g/mol
Exact Mass527.18
IUPAC Name3-[2-[[N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
SMILESCCN(CC)C(CN/C(=N\C)NCCc1cccc(C(=O)NC)c1)c1ccco1.I
InChIInChI=1S/C22H33N5O2.HI/c1-5-27(6-2)19(20-11-8-14-29-20)16-26-22(24-4)25-13-12-17-9-7-10-18(15-17)21(28)23-3;/h7-11,14-15,19H,5-6,12-13,16H2,1-4H3,(H,23,28)(H2,24,25,26);1H
InChIKeyKOQVDNSTTSMSLD-UHFFFAOYSA-N
XLogP3.05
TPSA81.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.45
LogP ≤ 53.05
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

3-[2-[[N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668529
3-[2-[[N-[2-(diethylamino)-2-thiophen-3-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632263
3-[2-[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111631975
3-[2-[[N-[3-(diethylamino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634579
3-[2-[[N-[2-[ethyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632247
N-methyl-3-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
CID 111633886
methyl 2-methyl-3-[[N'-methyl-N-[2-[3-(methylcarbamoyl)phenyl]ethyl]carbamimidoyl]amino]propanoate
CID 111631562
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111394845
3-[2-[[N-[3-(dipropylamino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634394
3-[2-[[N-[2-[cyclopropyl(ethyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634422
3-[2-[[N-(3-ethyl-2-pyrrolidin-1-ylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631518
N-methyl-3-[2-[[N'-methyl-N-(2-naphthalen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111631991

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The IUPAC name of 3-[2-[[N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide (CID 111631631) is 3-[2-[[N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide.
What is the SMILES notation for 3-[2-[[N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The canonical SMILES for 3-[2-[[N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide is CCN(CC)C(CN/C(=N\C)NCCc1cccc(C(=O)NC)c1)c1ccco1.I.
What is the InChIKey of 3-[2-[[N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The InChIKey is KOQVDNSTTSMSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2.HI/c1-5-27(6-2)19(20-11-8-14-29-20)16-26-22(24-4)25-13-12-17-9-7-10-18(15-17)21(28)23-3;/h7-11,14-15,19H,5-6,12-13,16H2,1-4H3,(H,23,28)(H2,24,25,26);1H.
What are the key properties of 3-[2-[[N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
3-[2-[[N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide has a molecular weight of 527.45 g/mol, XLogP of 3.05, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 111631631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).