3-(diaminomethylidene)-1-[3-[[2-[[4-[[N-(diaminomethylidene)carbamimidoyl]-methylamino]phenyl]methoxy]phenoxy]methyl]phenyl]-1-methylguanidine

C26H32N10O2 — CID 173434650

IUPAC3-(diaminomethylidene)-1-[3-[[2-[[4-[[N-(diaminomethylidene)carbamimidoyl]-methylamino]phenyl]methoxy]phenoxy]methyl]phenyl]-1-methylguanidine
SMILES[H]/N=C(\N=C(N)N)N(C)c1ccc(COc2ccccc2OCc2cccc(N(C)/C(N=C(N)N)=N/[H])c2)cc1
InChIInChI=1S/C26H32N10O2/c1-35(25(31)33-23(27)28)19-12-10-17(11-13-19)15-37-21-8-3-4-9-22(21)38-16-18-6-5-7-20(14-18)36(2)26(32)34-24(29)30/h3-14H,15-16H2,1-2H3,(H5,27,28,31,33)(H5,29,30,32,34)
InChIKeyIUBSZAJSAJIUGY-UHFFFAOYSA-N
MW516.61 g/mol
LogP2.13
Rot. Bonds8

About 3-(diaminomethylidene)-1-[3-[[2-[[4-[[N-(diaminomethylidene)carbamimidoyl]-methylamino]phenyl]methoxy]phenoxy]methyl]phenyl]-1-methylguanidine

3-(diaminomethylidene)-1-[3-[[2-[[4-[[N-(diaminomethylidene)carbamimidoyl]-methylamino]phenyl]methoxy]phenoxy]methyl]phenyl]-1-methylguanidine (PubChem CID 173434650) has the molecular formula C26H32N10O2 and a molecular weight of 516.61 g/mol. Its IUPAC name is 3-(diaminomethylidene)-1-[3-[[2-[[4-[[N-(diaminomethylidene)carbamimidoyl]-methylamino]phenyl]methoxy]phenoxy]methyl]phenyl]-1-methylguanidine.

Molecular Properties

Compound Name3-(diaminomethylidene)-1-[3-[[2-[[4-[[N-(diaminomethylidene)carbamimidoyl]-methylamino]phenyl]methoxy]phenoxy]methyl]phenyl]-1-methylguanidine
PubChem CID173434650
Molecular FormulaC26H32N10O2
Molecular Weight516.61 g/mol
Exact Mass516.27
IUPAC Name3-(diaminomethylidene)-1-[3-[[2-[[4-[[N-(diaminomethylidene)carbamimidoyl]-methylamino]phenyl]methoxy]phenoxy]methyl]phenyl]-1-methylguanidine
SMILES[H]/N=C(\N=C(N)N)N(C)c1ccc(COc2ccccc2OCc2cccc(N(C)/C(N=C(N)N)=N/[H])c2)cc1
InChIInChI=1S/C26H32N10O2/c1-35(25(31)33-23(27)28)19-12-10-17(11-13-19)15-37-21-8-3-4-9-22(21)38-16-18-6-5-7-20(14-18)36(2)26(32)34-24(29)30/h3-14H,15-16H2,1-2H3,(H5,27,28,31,33)(H5,29,30,32,34)
InChIKeyIUBSZAJSAJIUGY-UHFFFAOYSA-N
XLogP2.13
TPSA201.44 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.61
LogP ≤ 52.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-3-(diaminomethylidene)-1-methylguanidine;hydrochloride
CID 159416962
3-(diaminomethylidene)-1-(2,6-dimethylphenyl)-1-methylguanidine
CID 20543698
1-(3-ethylphenyl)-1-methylguanidine
CID 19009787
3-[(2-methylphenoxy)methyl]benzenecarboximidamide
CID 24701017
3-(diaminomethylidene)-1-(hydroxymethyl)-1-phenylguanidine
CID 175345230
2-[(3-methoxyphenyl)methoxy]benzenecarboximidamide
CID 24694243
4-[(2-propoxyphenoxy)methyl]benzenecarboximidamide
CID 24700707
5-(dimethylamino)-2-phenylmethoxybenzamide
CID 141273591
3-(diaminomethylidene)-1-[1-(2-methoxyphenyl)propan-2-yl]-1-methylguanidine
CID 83035117
2-[2-[[4-[[2-(2-amino-2-iminoethoxy)phenoxy]methyl]-3-fluorophenyl]methoxy]phenoxy]ethanimidamide
CID 156508026
3-(diaminomethylidene)-1-methyl-1-(2-methyl-6-propylphenyl)guanidine
CID 22769674
2-[(3-chlorophenyl)methoxy]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 79589158

Frequently Asked Questions

What is the IUPAC name of 3-(diaminomethylidene)-1-[3-[[2-[[4-[[N-(diaminomethylidene)carbamimidoyl]-methylamino]phenyl]methoxy]phenoxy]methyl]phenyl]-1-methylguanidine?
The IUPAC name of 3-(diaminomethylidene)-1-[3-[[2-[[4-[[N-(diaminomethylidene)carbamimidoyl]-methylamino]phenyl]methoxy]phenoxy]methyl]phenyl]-1-methylguanidine (CID 173434650) is 3-(diaminomethylidene)-1-[3-[[2-[[4-[[N-(diaminomethylidene)carbamimidoyl]-methylamino]phenyl]methoxy]phenoxy]methyl]phenyl]-1-methylguanidine.
What is the SMILES notation for 3-(diaminomethylidene)-1-[3-[[2-[[4-[[N-(diaminomethylidene)carbamimidoyl]-methylamino]phenyl]methoxy]phenoxy]methyl]phenyl]-1-methylguanidine?
The canonical SMILES for 3-(diaminomethylidene)-1-[3-[[2-[[4-[[N-(diaminomethylidene)carbamimidoyl]-methylamino]phenyl]methoxy]phenoxy]methyl]phenyl]-1-methylguanidine is [H]/N=C(\N=C(N)N)N(C)c1ccc(COc2ccccc2OCc2cccc(N(C)/C(N=C(N)N)=N/[H])c2)cc1.
What is the InChIKey of 3-(diaminomethylidene)-1-[3-[[2-[[4-[[N-(diaminomethylidene)carbamimidoyl]-methylamino]phenyl]methoxy]phenoxy]methyl]phenyl]-1-methylguanidine?
The InChIKey is IUBSZAJSAJIUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N10O2/c1-35(25(31)33-23(27)28)19-12-10-17(11-13-19)15-37-21-8-3-4-9-22(21)38-16-18-6-5-7-20(14-18)36(2)26(32)34-24(29)30/h3-14H,15-16H2,1-2H3,(H5,27,28,31,33)(H5,29,30,32,34).
What are the key properties of 3-(diaminomethylidene)-1-[3-[[2-[[4-[[N-(diaminomethylidene)carbamimidoyl]-methylamino]phenyl]methoxy]phenoxy]methyl]phenyl]-1-methylguanidine?
3-(diaminomethylidene)-1-[3-[[2-[[4-[[N-(diaminomethylidene)carbamimidoyl]-methylamino]phenyl]methoxy]phenoxy]methyl]phenyl]-1-methylguanidine has a molecular weight of 516.61 g/mol, XLogP of 2.13, 8 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylidene)-1-[3-[[2-[[4-[[N-(diaminomethylidene)carbamimidoyl]-methylamino]phenyl]methoxy]phenoxy]methyl]phenyl]-1-methylguanidine is sourced from PubChem (CID 173434650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).