3-[2-[[N'-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide

C25H42IN5O — CID 111669677

About 3-[2-[[N'-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide

3-[2-[[N'-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111669677) has the molecular formula C25H42IN5O and a molecular weight of 555.55 g/mol. Its IUPAC name is 3-[2-[[N'-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

• Compound Name: 3-[2-[[N'-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
• PubChem CID: 111669677
• Molecular Formula: C25H42IN5O
• Molecular Weight: 555.55 g/mol
• Exact Mass: 555.24
• IUPAC Name: 3-[2-[[N'-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
• SMILES: C=CCN(CC=C)C(C/N=C(\NCC)NCCc1cccc(C(=O)N(C)C)c1)C(C)C.I
• InChI: InChI=1S/C25H41N5O.HI/c1-8-16-30(17-9-2)23(20(4)5)19-28-25(26-10-3)27-15-14-21-12-11-13-22(18-21)24(31)29(6)7;/h8-9,11-13,18,20,23H,1-2,10,14-17,19H2,3-7H3,(H2,26,27,28);1H
• InChIKey: IXAILMZHJPEZGK-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 59.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.55
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N'-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?

The IUPAC name of 3-[2-[[N'-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide (CID 111669677) is 3-[2-[[N'-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide.

What is the SMILES notation for 3-[2-[[N'-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?

The canonical SMILES for 3-[2-[[N'-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide is C=CCN(CC=C)C(C/N=C(\NCC)NCCc1cccc(C(=O)N(C)C)c1)C(C)C.I.

What is the InChIKey of 3-[2-[[N'-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?

The InChIKey is IXAILMZHJPEZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N5O.HI/c1-8-16-30(17-9-2)23(20(4)5)19-28-25(26-10-3)27-15-14-21-12-11-13-22(18-21)24(31)29(6)7;/h8-9,11-13,18,20,23H,1-2,10,14-17,19H2,3-7H3,(H2,26,27,28);1H.

What are the key properties of 3-[2-[[N'-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?

3-[2-[[N'-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 555.55 g/mol, XLogP of 3.80, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[N'-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111669677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).