1-[2-[3-[4-(aminomethyl)-2-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethoxy]phenyl]phenoxy]ethyl]-2,3-dimethylguanidine;2-[2-[3-[2-[2-(diaminomethylideneamino)ethoxy]-4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenoxy]ethyl]guanidine;1-[2-[3-[2-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethoxy]-4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenoxy]ethyl]-2,3-dimethylguanidine

C81H101N21O10 — CID 91222303

About 1-[2-[3-[4-(aminomethyl)-2-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethoxy]phenyl]phenoxy]ethyl]-2,3-dimethylguanidine;2-[2-[3-[2-[2-(diaminomethylideneamino)ethoxy]-4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenoxy]ethyl]guanidine;1-[2-[3-[2-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethoxy]-4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenoxy]ethyl]-2,3-dimethylguanidine

1-[2-[3-[4-(aminomethyl)-2-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethoxy]phenyl]phenoxy]ethyl]-2,3-dimethylguanidine;2-[2-[3-[2-[2-(diaminomethylideneamino)ethoxy]-4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenoxy]ethyl]guanidine;1-[2-[3-[2-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethoxy]-4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenoxy]ethyl]-2,3-dimethylguanidine (PubChem CID 91222303) has the molecular formula C81H101N21O10 and a molecular weight of 1528.84 g/mol. Its IUPAC name is 1-[2-[3-[4-(aminomethyl)-2-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethoxy]phenyl]phenoxy]ethyl]-2,3-dimethylguanidine;2-[2-[3-[2-[2-(diaminomethylideneamino)ethoxy]-4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenoxy]ethyl]guanidine;1-[2-[3-[2-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethoxy]-4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenoxy]ethyl]-2,3-dimethylguanidine.

Molecular Properties

• Compound Name: 1-[2-[3-[4-(aminomethyl)-2-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethoxy]phenyl]phenoxy]ethyl]-2,3-dimethylguanidine;2-[2-[3-[2-[2-(diaminomethylideneamino)ethoxy]-4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenoxy]ethyl]guanidine;1-[2-[3-[2-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethoxy]-4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenoxy]ethyl]-2,3-dimethylguanidine
• PubChem CID: 91222303
• Molecular Formula: C81H101N21O10
• Molecular Weight: 1528.84 g/mol
• Exact Mass: 1527.80
• IUPAC Name: 1-[2-[3-[4-(aminomethyl)-2-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethoxy]phenyl]phenoxy]ethyl]-2,3-dimethylguanidine;2-[2-[3-[2-[2-(diaminomethylideneamino)ethoxy]-4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenoxy]ethyl]guanidine;1-[2-[3-[2-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethoxy]-4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenoxy]ethyl]-2,3-dimethylguanidine
• SMILES: C/N=C(\NC)NCCOc1cccc(-c2ccc(CN)cc2OCCN/C(=N/C)NC)c1.C/N=C(\NC)NCCOc1cccc(-c2ccc(CN3C(=O)c4ccccc4C3=O)cc2OCCN/C(=N/C)NC)c1.NC(N)=NCCOc1cccc(-c2ccc(CN3C(=O)c4ccccc4C3=O)cc2OCCN=C(N)N)c1
• InChI: InChI=1S/C31H37N7O4.C27H29N7O4.C23H35N7O2/c1-32-30(33-2)36-14-16-41-23-9-7-8-22(19-23)24-13-12-21(18-27(24)42-17-15-37-31(34-3)35-4)20-38-28(39)25-10-5-6-11-26(25)29(38)40;28-26(29)32-10-12-37-19-5-3-4-18(15-19)20-9-8-17(14-23(20)38-13-11-33-27(30)31)16-34-24(35)21-6-1-2-7-22(21)25(34)36;1-25-22(26-2)29-10-12-31-19-7-5-6-18(15-19)20-9-8-17(16-24)14-21(20)32-13-11-30-23(27-3)28-4/h5-13,18-19H,14-17,20H2,1-4H3,(H2,32,33,36)(H2,34,35,37);1-9,14-15H,10-13,16H2,(H4,28,29,32)(H4,30,31,33);5-9,14-15H,10-13,16,24H2,1-4H3,(H2,25,26,29)(H2,27,28,30)
• InChIKey: OYIHVWWQAVFMMJ-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 430.64 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 17
• Rotatable Bonds: 32
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1528.84
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	17

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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[4-(aminomethyl)-2-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethoxy]phenyl]phenoxy]ethyl]-2,3-dimethylguanidine;2-[2-[3-[2-[2-(diaminomethylideneamino)ethoxy]-4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenoxy]ethyl]guanidine;1-[2-[3-[2-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethoxy]-4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenoxy]ethyl]-2,3-dimethylguanidine?

The IUPAC name of 1-[2-[3-[4-(aminomethyl)-2-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethoxy]phenyl]phenoxy]ethyl]-2,3-dimethylguanidine;2-[2-[3-[2-[2-(diaminomethylideneamino)ethoxy]-4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenoxy]ethyl]guanidine;1-[2-[3-[2-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethoxy]-4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenoxy]ethyl]-2,3-dimethylguanidine (CID 91222303) is 1-[2-[3-[4-(aminomethyl)-2-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethoxy]phenyl]phenoxy]ethyl]-2,3-dimethylguanidine;2-[2-[3-[2-[2-(diaminomethylideneamino)ethoxy]-4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenoxy]ethyl]guanidine;1-[2-[3-[2-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethoxy]-4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenoxy]ethyl]-2,3-dimethylguanidine.

What is the SMILES notation for 1-[2-[3-[4-(aminomethyl)-2-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethoxy]phenyl]phenoxy]ethyl]-2,3-dimethylguanidine;2-[2-[3-[2-[2-(diaminomethylideneamino)ethoxy]-4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenoxy]ethyl]guanidine;1-[2-[3-[2-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethoxy]-4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenoxy]ethyl]-2,3-dimethylguanidine?

The canonical SMILES for 1-[2-[3-[4-(aminomethyl)-2-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethoxy]phenyl]phenoxy]ethyl]-2,3-dimethylguanidine;2-[2-[3-[2-[2-(diaminomethylideneamino)ethoxy]-4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenoxy]ethyl]guanidine;1-[2-[3-[2-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethoxy]-4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenoxy]ethyl]-2,3-dimethylguanidine is C/N=C(\NC)NCCOc1cccc(-c2ccc(CN)cc2OCCN/C(=N/C)NC)c1.C/N=C(\NC)NCCOc1cccc(-c2ccc(CN3C(=O)c4ccccc4C3=O)cc2OCCN/C(=N/C)NC)c1.NC(N)=NCCOc1cccc(-c2ccc(CN3C(=O)c4ccccc4C3=O)cc2OCCN=C(N)N)c1.

What is the InChIKey of 1-[2-[3-[4-(aminomethyl)-2-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethoxy]phenyl]phenoxy]ethyl]-2,3-dimethylguanidine;2-[2-[3-[2-[2-(diaminomethylideneamino)ethoxy]-4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenoxy]ethyl]guanidine;1-[2-[3-[2-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethoxy]-4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenoxy]ethyl]-2,3-dimethylguanidine?

The InChIKey is OYIHVWWQAVFMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O4.C27H29N7O4.C23H35N7O2/c1-32-30(33-2)36-14-16-41-23-9-7-8-22(19-23)24-13-12-21(18-27(24)42-17-15-37-31(34-3)35-4)20-38-28(39)25-10-5-6-11-26(25)29(38)40;28-26(29)32-10-12-37-19-5-3-4-18(15-19)20-9-8-17(14-23(20)38-13-11-33-27(30)31)16-34-24(35)21-6-1-2-7-22(21)25(34)36;1-25-22(26-2)29-10-12-31-19-7-5-6-18(15-19)20-9-8-17(16-24)14-21(20)32-13-11-30-23(27-3)28-4/h5-13,18-19H,14-17,20H2,1-4H3,(H2,32,33,36)(H2,34,35,37);1-9,14-15H,10-13,16H2,(H4,28,29,32)(H4,30,31,33);5-9,14-15H,10-13,16,24H2,1-4H3,(H2,25,26,29)(H2,27,28,30).

What are the key properties of 1-[2-[3-[4-(aminomethyl)-2-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethoxy]phenyl]phenoxy]ethyl]-2,3-dimethylguanidine;2-[2-[3-[2-[2-(diaminomethylideneamino)ethoxy]-4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenoxy]ethyl]guanidine;1-[2-[3-[2-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethoxy]-4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenoxy]ethyl]-2,3-dimethylguanidine?

1-[2-[3-[4-(aminomethyl)-2-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethoxy]phenyl]phenoxy]ethyl]-2,3-dimethylguanidine;2-[2-[3-[2-[2-(diaminomethylideneamino)ethoxy]-4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenoxy]ethyl]guanidine;1-[2-[3-[2-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethoxy]-4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenoxy]ethyl]-2,3-dimethylguanidine has a molecular weight of 1528.84 g/mol, XLogP of 5.11, 32 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[4-(aminomethyl)-2-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethoxy]phenyl]phenoxy]ethyl]-2,3-dimethylguanidine;2-[2-[3-[2-[2-(diaminomethylideneamino)ethoxy]-4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenoxy]ethyl]guanidine;1-[2-[3-[2-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethoxy]-4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenoxy]ethyl]-2,3-dimethylguanidine is sourced from PubChem (CID 91222303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).