N-[4-[[4-(1H-imidazol-2-ylamino)phenoxy]methoxy]phenyl]-1H-imidazol-2-amine;molecular hydrogen;dihydrochloride

C19H24Cl2N6O2 — CID 159383371

IUPACN-[4-[[4-(1H-imidazol-2-ylamino)phenoxy]methoxy]phenyl]-1H-imidazol-2-amine;molecular hydrogen;dihydrochloride
SMILESCl.Cl.[H][H].[H][H].c1c[nH]c(Nc2ccc(OCOc3ccc(Nc4ncc[nH]4)cc3)cc2)n1
InChIInChI=1S/C19H18N6O2.2ClH.2H2/c1-5-16(6-2-14(1)24-18-20-9-10-21-18)26-13-27-17-7-3-15(4-8-17)25-19-22-11-12-23-19;;;;/h1-12H,13H2,(H2,20,21,24)(H2,22,23,25);4*1H
InChIKeyLPIAMVGMWNAAMZ-UHFFFAOYSA-N
MW439.35 g/mol
LogP5.37
Rot. Bonds8

About N-[4-[[4-(1H-imidazol-2-ylamino)phenoxy]methoxy]phenyl]-1H-imidazol-2-amine;molecular hydrogen;dihydrochloride

N-[4-[[4-(1H-imidazol-2-ylamino)phenoxy]methoxy]phenyl]-1H-imidazol-2-amine;molecular hydrogen;dihydrochloride (PubChem CID 159383371) has the molecular formula C19H24Cl2N6O2 and a molecular weight of 439.35 g/mol. Its IUPAC name is N-[4-[[4-(1H-imidazol-2-ylamino)phenoxy]methoxy]phenyl]-1H-imidazol-2-amine;molecular hydrogen;dihydrochloride.

Molecular Properties

Compound NameN-[4-[[4-(1H-imidazol-2-ylamino)phenoxy]methoxy]phenyl]-1H-imidazol-2-amine;molecular hydrogen;dihydrochloride
PubChem CID159383371
Molecular FormulaC19H24Cl2N6O2
Molecular Weight439.35 g/mol
Exact Mass438.13
IUPAC NameN-[4-[[4-(1H-imidazol-2-ylamino)phenoxy]methoxy]phenyl]-1H-imidazol-2-amine;molecular hydrogen;dihydrochloride
SMILESCl.Cl.[H][H].[H][H].c1c[nH]c(Nc2ccc(OCOc3ccc(Nc4ncc[nH]4)cc3)cc2)n1
InChIInChI=1S/C19H18N6O2.2ClH.2H2/c1-5-16(6-2-14(1)24-18-20-9-10-21-18)26-13-27-17-7-3-15(4-8-17)25-19-22-11-12-23-19;;;;/h1-12H,13H2,(H2,20,21,24)(H2,22,23,25);4*1H
InChIKeyLPIAMVGMWNAAMZ-UHFFFAOYSA-N
XLogP5.37
TPSA99.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.35
LogP ≤ 55.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[4-(difluoromethoxy)phenyl]-1H-imidazol-2-amine
CID 106561142
N-(4-fluorophenyl)-1H-imidazol-2-amine
CID 83695842
2-[4-[[4-(1H-imidazol-2-yl)phenoxy]methoxy]phenyl]-1H-imidazole;methane;dihydrochloride
CID 159025914
N-[4-[[4-[(5-methyl-1,3-dioxan-5-yl)methoxy]phenyl]methyl]phenyl]-1H-imidazol-2-amine
CID 140994139
N-(3-bromo-4-methoxyphenyl)-1H-imidazol-2-amine
CID 106573908
N-(1H-imidazol-2-yl)-6-(trifluoromethyl)pyridin-3-amine
CID 106578677
N-(3-iodophenyl)-1H-imidazol-2-amine
CID 106554225
4-butoxy-N-(1H-imidazol-2-yl)benzamide
CID 60968641
N-(3,5-dichloro-4-fluorophenyl)-1H-imidazol-2-amine
CID 107581374
1-(1H-imidazol-2-yl)-2-[[4-[[2-(1H-imidazol-2-yl)hydrazinyl]methyl]phenyl]methyl]hydrazine
CID 91384621
1-N,4-N-bis(4-ethoxyphenyl)benzene-1,4-diamine
CID 139791472
N-benzyl-1H-imidazol-2-amine
CID 12847936

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(1H-imidazol-2-ylamino)phenoxy]methoxy]phenyl]-1H-imidazol-2-amine;molecular hydrogen;dihydrochloride?
The IUPAC name of N-[4-[[4-(1H-imidazol-2-ylamino)phenoxy]methoxy]phenyl]-1H-imidazol-2-amine;molecular hydrogen;dihydrochloride (CID 159383371) is N-[4-[[4-(1H-imidazol-2-ylamino)phenoxy]methoxy]phenyl]-1H-imidazol-2-amine;molecular hydrogen;dihydrochloride.
What is the SMILES notation for N-[4-[[4-(1H-imidazol-2-ylamino)phenoxy]methoxy]phenyl]-1H-imidazol-2-amine;molecular hydrogen;dihydrochloride?
The canonical SMILES for N-[4-[[4-(1H-imidazol-2-ylamino)phenoxy]methoxy]phenyl]-1H-imidazol-2-amine;molecular hydrogen;dihydrochloride is Cl.Cl.[H][H].[H][H].c1c[nH]c(Nc2ccc(OCOc3ccc(Nc4ncc[nH]4)cc3)cc2)n1.
What is the InChIKey of N-[4-[[4-(1H-imidazol-2-ylamino)phenoxy]methoxy]phenyl]-1H-imidazol-2-amine;molecular hydrogen;dihydrochloride?
The InChIKey is LPIAMVGMWNAAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O2.2ClH.2H2/c1-5-16(6-2-14(1)24-18-20-9-10-21-18)26-13-27-17-7-3-15(4-8-17)25-19-22-11-12-23-19;;;;/h1-12H,13H2,(H2,20,21,24)(H2,22,23,25);4*1H.
What are the key properties of N-[4-[[4-(1H-imidazol-2-ylamino)phenoxy]methoxy]phenyl]-1H-imidazol-2-amine;molecular hydrogen;dihydrochloride?
N-[4-[[4-(1H-imidazol-2-ylamino)phenoxy]methoxy]phenyl]-1H-imidazol-2-amine;molecular hydrogen;dihydrochloride has a molecular weight of 439.35 g/mol, XLogP of 5.37, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(1H-imidazol-2-ylamino)phenoxy]methoxy]phenyl]-1H-imidazol-2-amine;molecular hydrogen;dihydrochloride is sourced from PubChem (CID 159383371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).