2-[3-bromo-4-[5-[2-bromo-4-(diaminomethylideneamino)phenoxy]pentoxy]phenyl]guanidine

C19H24Br2N6O2 — CID 44531372

IUPAC2-[3-bromo-4-[5-[2-bromo-4-(diaminomethylideneamino)phenoxy]pentoxy]phenyl]guanidine
SMILESNC(N)=Nc1ccc(OCCCCCOc2ccc(N=C(N)N)cc2Br)c(Br)c1
InChIInChI=1S/C19H24Br2N6O2/c20-14-10-12(26-18(22)23)4-6-16(14)28-8-2-1-3-9-29-17-7-5-13(11-15(17)21)27-19(24)25/h4-7,10-11H,1-3,8-9H2,(H4,22,23,26)(H4,24,25,27)
InChIKeyMZRFOHQJXYFJAH-UHFFFAOYSA-N
MW528.25 g/mol
LogP3.65
Rot. Bonds10

About 2-[3-bromo-4-[5-[2-bromo-4-(diaminomethylideneamino)phenoxy]pentoxy]phenyl]guanidine

2-[3-bromo-4-[5-[2-bromo-4-(diaminomethylideneamino)phenoxy]pentoxy]phenyl]guanidine (PubChem CID 44531372) has the molecular formula C19H24Br2N6O2 and a molecular weight of 528.25 g/mol. Its IUPAC name is 2-[3-bromo-4-[5-[2-bromo-4-(diaminomethylideneamino)phenoxy]pentoxy]phenyl]guanidine.

Molecular Properties

Compound Name2-[3-bromo-4-[5-[2-bromo-4-(diaminomethylideneamino)phenoxy]pentoxy]phenyl]guanidine
PubChem CID44531372
Molecular FormulaC19H24Br2N6O2
Molecular Weight528.25 g/mol
Exact Mass526.03
IUPAC Name2-[3-bromo-4-[5-[2-bromo-4-(diaminomethylideneamino)phenoxy]pentoxy]phenyl]guanidine
SMILESNC(N)=Nc1ccc(OCCCCCOc2ccc(N=C(N)N)cc2Br)c(Br)c1
InChIInChI=1S/C19H24Br2N6O2/c20-14-10-12(26-18(22)23)4-6-16(14)28-8-2-1-3-9-29-17-7-5-13(11-15(17)21)27-19(24)25/h4-7,10-11H,1-3,8-9H2,(H4,22,23,26)(H4,24,25,27)
InChIKeyMZRFOHQJXYFJAH-UHFFFAOYSA-N
XLogP3.65
TPSA147.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.25
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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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Related Compounds

2-[(Z)-(3-bromo-4-nonoxyphenyl)methylideneamino]guanidine
CID 110533498
2-[[3-bromo-4-(3-(18F)fluoropropoxy)phenyl]methyl]guanidine
CID 24989762
2,4-dibromo-1-(5-chloropentoxy)benzene
CID 64718438
6-(2-bromo-4-methylphenoxy)hexan-1-ol
CID 103801841
6-(2-bromo-4-chlorophenoxy)hexan-1-ol
CID 103801828
5-(2,4-dibromophenoxy)pentanimidamide
CID 64718456
2,4-dibromo-1-octoxybenzene
CID 101293529
2,4-dibromo-1-heptoxybenzene
CID 101293515
6-(2,4-dibromophenoxy)-N'-hydroxy-2,2-dimethylhexanimidamide
CID 106711858
3-[2-bromo-4-[(diaminomethylideneamino)methyl]phenoxy]propyl thiohypofluorite
CID 138502564
2-[[3-bromo-4-[3-(4-methylphenyl)propoxy]phenyl]methyl]guanidine
CID 139542544
3-[2-bromo-4-(hydroxymethyl)phenoxy]propan-1-ol
CID 63050271

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-[5-[2-bromo-4-(diaminomethylideneamino)phenoxy]pentoxy]phenyl]guanidine?
The IUPAC name of 2-[3-bromo-4-[5-[2-bromo-4-(diaminomethylideneamino)phenoxy]pentoxy]phenyl]guanidine (CID 44531372) is 2-[3-bromo-4-[5-[2-bromo-4-(diaminomethylideneamino)phenoxy]pentoxy]phenyl]guanidine.
What is the SMILES notation for 2-[3-bromo-4-[5-[2-bromo-4-(diaminomethylideneamino)phenoxy]pentoxy]phenyl]guanidine?
The canonical SMILES for 2-[3-bromo-4-[5-[2-bromo-4-(diaminomethylideneamino)phenoxy]pentoxy]phenyl]guanidine is NC(N)=Nc1ccc(OCCCCCOc2ccc(N=C(N)N)cc2Br)c(Br)c1.
What is the InChIKey of 2-[3-bromo-4-[5-[2-bromo-4-(diaminomethylideneamino)phenoxy]pentoxy]phenyl]guanidine?
The InChIKey is MZRFOHQJXYFJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24Br2N6O2/c20-14-10-12(26-18(22)23)4-6-16(14)28-8-2-1-3-9-29-17-7-5-13(11-15(17)21)27-19(24)25/h4-7,10-11H,1-3,8-9H2,(H4,22,23,26)(H4,24,25,27).
What are the key properties of 2-[3-bromo-4-[5-[2-bromo-4-(diaminomethylideneamino)phenoxy]pentoxy]phenyl]guanidine?
2-[3-bromo-4-[5-[2-bromo-4-(diaminomethylideneamino)phenoxy]pentoxy]phenyl]guanidine has a molecular weight of 528.25 g/mol, XLogP of 3.65, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-[5-[2-bromo-4-(diaminomethylideneamino)phenoxy]pentoxy]phenyl]guanidine is sourced from PubChem (CID 44531372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).