2-[3-(diaminomethylideneamino)-4-dodecoxyphenyl]guanidine;7-[3-[(dimethylamino)methyl]phenyl]-1-[[5-fluoro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]quinoxalin-2-one

C49H65F2N11O2 — CID 130405258

IUPAC2-[3-(diaminomethylideneamino)-4-dodecoxyphenyl]guanidine;7-[3-[(dimethylamino)methyl]phenyl]-1-[[5-fluoro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]quinoxalin-2-one
SMILESCCCCCCCCCCCCOc1ccc(N=C(N)N)cc1N=C(N)N.CN(C)Cc1cccc(-c2ccc3ncc(=O)n(Cc4nc5cc(F)ccc5n4CCCCF)c3c2)c1
InChIInChI=1S/C29H29F2N5O.C20H36N6O/c1-34(2)18-20-6-5-7-21(14-20)22-8-10-24-27(15-22)36(29(37)17-32-24)19-28-33-25-16-23(31)9-11-26(25)35(28)13-4-3-12-30;1-2-3-4-5-6-7-8-9-10-11-14-27-18-13-12-16(25-19(21)22)15-17(18)26-20(23)24/h5-11,14-17H,3-4,12-13,18-19H2,1-2H3;12-13,15H,2-11,14H2,1H3,(H4,21,22,25)(H4,23,24,26)
InChIKeyQTCDEOOPJZLCCP-UHFFFAOYSA-N
MW878.13 g/mol
LogP9.21
Rot. Bonds23

About 2-[3-(diaminomethylideneamino)-4-dodecoxyphenyl]guanidine;7-[3-[(dimethylamino)methyl]phenyl]-1-[[5-fluoro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]quinoxalin-2-one

2-[3-(diaminomethylideneamino)-4-dodecoxyphenyl]guanidine;7-[3-[(dimethylamino)methyl]phenyl]-1-[[5-fluoro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]quinoxalin-2-one (PubChem CID 130405258) has the molecular formula C49H65F2N11O2 and a molecular weight of 878.13 g/mol. Its IUPAC name is 2-[3-(diaminomethylideneamino)-4-dodecoxyphenyl]guanidine;7-[3-[(dimethylamino)methyl]phenyl]-1-[[5-fluoro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]quinoxalin-2-one.

Molecular Properties

Compound Name2-[3-(diaminomethylideneamino)-4-dodecoxyphenyl]guanidine;7-[3-[(dimethylamino)methyl]phenyl]-1-[[5-fluoro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]quinoxalin-2-one
PubChem CID130405258
Molecular FormulaC49H65F2N11O2
Molecular Weight878.13 g/mol
Exact Mass877.53
IUPAC Name2-[3-(diaminomethylideneamino)-4-dodecoxyphenyl]guanidine;7-[3-[(dimethylamino)methyl]phenyl]-1-[[5-fluoro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]quinoxalin-2-one
SMILESCCCCCCCCCCCCOc1ccc(N=C(N)N)cc1N=C(N)N.CN(C)Cc1cccc(-c2ccc3ncc(=O)n(Cc4nc5cc(F)ccc5n4CCCCF)c3c2)c1
InChIInChI=1S/C29H29F2N5O.C20H36N6O/c1-34(2)18-20-6-5-7-21(14-20)22-8-10-24-27(15-22)36(29(37)17-32-24)19-28-33-25-16-23(31)9-11-26(25)35(28)13-4-3-12-30;1-2-3-4-5-6-7-8-9-10-11-14-27-18-13-12-16(25-19(21)22)15-17(18)26-20(23)24/h5-11,14-17H,3-4,12-13,18-19H2,1-2H3;12-13,15H,2-11,14H2,1H3,(H4,21,22,25)(H4,23,24,26)
InChIKeyQTCDEOOPJZLCCP-UHFFFAOYSA-N
XLogP9.21
TPSA193.98 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.13
LogP ≤ 59.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(diaminomethylideneamino)-4-dodecoxyphenyl]guanidine;7-[3-[(dimethylamino)methyl]phenyl]-1-[[5-fluoro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]quinoxalin-2-one?
The IUPAC name of 2-[3-(diaminomethylideneamino)-4-dodecoxyphenyl]guanidine;7-[3-[(dimethylamino)methyl]phenyl]-1-[[5-fluoro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]quinoxalin-2-one (CID 130405258) is 2-[3-(diaminomethylideneamino)-4-dodecoxyphenyl]guanidine;7-[3-[(dimethylamino)methyl]phenyl]-1-[[5-fluoro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]quinoxalin-2-one.
What is the SMILES notation for 2-[3-(diaminomethylideneamino)-4-dodecoxyphenyl]guanidine;7-[3-[(dimethylamino)methyl]phenyl]-1-[[5-fluoro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]quinoxalin-2-one?
The canonical SMILES for 2-[3-(diaminomethylideneamino)-4-dodecoxyphenyl]guanidine;7-[3-[(dimethylamino)methyl]phenyl]-1-[[5-fluoro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]quinoxalin-2-one is CCCCCCCCCCCCOc1ccc(N=C(N)N)cc1N=C(N)N.CN(C)Cc1cccc(-c2ccc3ncc(=O)n(Cc4nc5cc(F)ccc5n4CCCCF)c3c2)c1.
What is the InChIKey of 2-[3-(diaminomethylideneamino)-4-dodecoxyphenyl]guanidine;7-[3-[(dimethylamino)methyl]phenyl]-1-[[5-fluoro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]quinoxalin-2-one?
The InChIKey is QTCDEOOPJZLCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N5O.C20H36N6O/c1-34(2)18-20-6-5-7-21(14-20)22-8-10-24-27(15-22)36(29(37)17-32-24)19-28-33-25-16-23(31)9-11-26(25)35(28)13-4-3-12-30;1-2-3-4-5-6-7-8-9-10-11-14-27-18-13-12-16(25-19(21)22)15-17(18)26-20(23)24/h5-11,14-17H,3-4,12-13,18-19H2,1-2H3;12-13,15H,2-11,14H2,1H3,(H4,21,22,25)(H4,23,24,26).
What are the key properties of 2-[3-(diaminomethylideneamino)-4-dodecoxyphenyl]guanidine;7-[3-[(dimethylamino)methyl]phenyl]-1-[[5-fluoro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]quinoxalin-2-one?
2-[3-(diaminomethylideneamino)-4-dodecoxyphenyl]guanidine;7-[3-[(dimethylamino)methyl]phenyl]-1-[[5-fluoro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]quinoxalin-2-one has a molecular weight of 878.13 g/mol, XLogP of 9.21, 23 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diaminomethylideneamino)-4-dodecoxyphenyl]guanidine;7-[3-[(dimethylamino)methyl]phenyl]-1-[[5-fluoro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]quinoxalin-2-one is sourced from PubChem (CID 130405258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).