2-[4-[5-[4-(diaminomethylideneamino)-2,3-dimethylphenyl]furan-2-yl]-2,3-dimethylphenyl]guanidine

C22H26N6O — CID 3007924

IUPAC2-[4-[5-[4-(diaminomethylideneamino)-2,3-dimethylphenyl]furan-2-yl]-2,3-dimethylphenyl]guanidine
SMILESCc1c(N=C(N)N)ccc(-c2ccc(-c3ccc(N=C(N)N)c(C)c3C)o2)c1C
InChIInChI=1S/C22H26N6O/c1-11-13(3)17(27-21(23)24)7-5-15(11)19-9-10-20(29-19)16-6-8-18(28-22(25)26)14(4)12(16)2/h5-10H,1-4H3,(H4,23,24,27)(H4,25,26,28)
InChIKeyZZKKPTBZYNFSFX-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.66
Rot. Bonds4

About 2-[4-[5-[4-(diaminomethylideneamino)-2,3-dimethylphenyl]furan-2-yl]-2,3-dimethylphenyl]guanidine

2-[4-[5-[4-(diaminomethylideneamino)-2,3-dimethylphenyl]furan-2-yl]-2,3-dimethylphenyl]guanidine (PubChem CID 3007924) has the molecular formula C22H26N6O and a molecular weight of 390.49 g/mol. Its IUPAC name is 2-[4-[5-[4-(diaminomethylideneamino)-2,3-dimethylphenyl]furan-2-yl]-2,3-dimethylphenyl]guanidine.

Molecular Properties

Compound Name2-[4-[5-[4-(diaminomethylideneamino)-2,3-dimethylphenyl]furan-2-yl]-2,3-dimethylphenyl]guanidine
PubChem CID3007924
Molecular FormulaC22H26N6O
Molecular Weight390.49 g/mol
Exact Mass390.22
IUPAC Name2-[4-[5-[4-(diaminomethylideneamino)-2,3-dimethylphenyl]furan-2-yl]-2,3-dimethylphenyl]guanidine
SMILESCc1c(N=C(N)N)ccc(-c2ccc(-c3ccc(N=C(N)N)c(C)c3C)o2)c1C
InChIInChI=1S/C22H26N6O/c1-11-13(3)17(27-21(23)24)7-5-15(11)19-9-10-20(29-19)16-6-8-18(28-22(25)26)14(4)12(16)2/h5-10H,1-4H3,(H4,23,24,27)(H4,25,26,28)
InChIKeyZZKKPTBZYNFSFX-UHFFFAOYSA-N
XLogP3.66
TPSA141.94 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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

acs.jmedchem.1c00409_ST.421
CID 44305537
4-[(4-Amino-3,5-dimethylphenyl)(2-furyl)methyl]-2,6-dimethylaniline
CID 2841012
1-[4-[5-(4-Guanidino-2-methoxy-phenyl)-2-furyl]-3-methoxy-phenyl]guanidine
CID 487975
2-[4-[5-[4-(Diaminomethylideneamino)-2-methylphenyl]furan-2-yl]-3-methylphenyl]guanidine
CID 487974
N'-[4-(5-phenylfuran-2-yl)phenyl]ethanimidamide;hydrobromide
CID 145970854
N-[4-[5-[4-(benzenecarboximidoylamino)phenyl]-2-furyl]phenyl]benzamidine
CID 472817
1-[4-[5-(4-Guanidinophenyl)-2-furyl]phenyl]guanidine
CID 474723
2,5-Bis[2-(trifluoromethyl)-4-guanidinophenyl]furan
CID 487977
1-[4-[5-(4-Guanidino-3-methoxy-phenyl)-2-furyl]-2-methoxy-phenyl]guanidine
CID 3007927
1-[2-Ethoxy-4-[5-(3-ethoxy-4-guanidino-phenyl)-2-furyl]phenyl]guanidine
CID 3007929
2,5-bis[4-(Benzimidoyl)amino-2-methylphenyl]furan
CID 472844
Guanidine, N-[4-[5-[(aminoiminomethyl)amino]-2-benzofuranyl]phenyl]-
CID 3010566

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[4-(diaminomethylideneamino)-2,3-dimethylphenyl]furan-2-yl]-2,3-dimethylphenyl]guanidine?
The IUPAC name of 2-[4-[5-[4-(diaminomethylideneamino)-2,3-dimethylphenyl]furan-2-yl]-2,3-dimethylphenyl]guanidine (CID 3007924) is 2-[4-[5-[4-(diaminomethylideneamino)-2,3-dimethylphenyl]furan-2-yl]-2,3-dimethylphenyl]guanidine.
What is the SMILES notation for 2-[4-[5-[4-(diaminomethylideneamino)-2,3-dimethylphenyl]furan-2-yl]-2,3-dimethylphenyl]guanidine?
The canonical SMILES for 2-[4-[5-[4-(diaminomethylideneamino)-2,3-dimethylphenyl]furan-2-yl]-2,3-dimethylphenyl]guanidine is Cc1c(N=C(N)N)ccc(-c2ccc(-c3ccc(N=C(N)N)c(C)c3C)o2)c1C.
What is the InChIKey of 2-[4-[5-[4-(diaminomethylideneamino)-2,3-dimethylphenyl]furan-2-yl]-2,3-dimethylphenyl]guanidine?
The InChIKey is ZZKKPTBZYNFSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O/c1-11-13(3)17(27-21(23)24)7-5-15(11)19-9-10-20(29-19)16-6-8-18(28-22(25)26)14(4)12(16)2/h5-10H,1-4H3,(H4,23,24,27)(H4,25,26,28).
What are the key properties of 2-[4-[5-[4-(diaminomethylideneamino)-2,3-dimethylphenyl]furan-2-yl]-2,3-dimethylphenyl]guanidine?
2-[4-[5-[4-(diaminomethylideneamino)-2,3-dimethylphenyl]furan-2-yl]-2,3-dimethylphenyl]guanidine has a molecular weight of 390.49 g/mol, XLogP of 3.66, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[4-(diaminomethylideneamino)-2,3-dimethylphenyl]furan-2-yl]-2,3-dimethylphenyl]guanidine is sourced from PubChem (CID 3007924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).