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

C23H36IN5O2 — CID 111668529

IUPAC3-[2-[[N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN(CC)C(CN/C(=N\C)NCCc1cccc(C(=O)N(C)C)c1)c1ccco1.I
InChIInChI=1S/C23H35N5O2.HI/c1-6-28(7-2)20(21-12-9-15-30-21)17-26-23(24-3)25-14-13-18-10-8-11-19(16-18)22(29)27(4)5;/h8-12,15-16,20H,6-7,13-14,17H2,1-5H3,(H2,24,25,26);1H
InChIKeyLNKXTKADNRAPBB-UHFFFAOYSA-N
MW541.48 g/mol
LogP3.39
Rot. Bonds10

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

3-[2-[[N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111668529) has the molecular formula C23H36IN5O2 and a molecular weight of 541.48 g/mol. Its IUPAC name is 3-[2-[[N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[2-[[N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID111668529
Molecular FormulaC23H36IN5O2
Molecular Weight541.48 g/mol
Exact Mass541.19
IUPAC Name3-[2-[[N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN(CC)C(CN/C(=N\C)NCCc1cccc(C(=O)N(C)C)c1)c1ccco1.I
InChIInChI=1S/C23H35N5O2.HI/c1-6-28(7-2)20(21-12-9-15-30-21)17-26-23(24-3)25-14-13-18-10-8-11-19(16-18)22(29)27(4)5;/h8-12,15-16,20H,6-7,13-14,17H2,1-5H3,(H2,24,25,26);1H
InChIKeyLNKXTKADNRAPBB-UHFFFAOYSA-N
XLogP3.39
TPSA73.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.48
LogP ≤ 53.39
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-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111631631
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111394845
N,N-dimethyl-3-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111669109
3-[2-[(N-hexyl-N'-methylcarbamimidoyl)amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668679
3-[2-[[N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668394
methyl 3-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate
CID 111668666
N,N-dimethyl-3-[2-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111668025
3-[2-[[N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668519
3-[2-[[N-[2-(3,5-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668601
3-[2-[[N-[[4-(diethylaminomethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670571
N,N-dimethyl-3-[2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]ethyl]benzamide
CID 111771916
3-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-N,N-dimethylbenzamide
CID 111668254

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 3-[2-[[N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide (CID 111668529) is 3-[2-[[N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 3-[2-[[N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 3-[2-[[N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide is CCN(CC)C(CN/C(=N\C)NCCc1cccc(C(=O)N(C)C)c1)c1ccco1.I.
What is the InChIKey of 3-[2-[[N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is LNKXTKADNRAPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O2.HI/c1-6-28(7-2)20(21-12-9-15-30-21)17-26-23(24-3)25-14-13-18-10-8-11-19(16-18)22(29)27(4)5;/h8-12,15-16,20H,6-7,13-14,17H2,1-5H3,(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,N-dimethylbenzamide;hydroiodide?
3-[2-[[N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 541.48 g/mol, XLogP of 3.39, 10 rotatable bonds, 2 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,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111668529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).