(NZ)-N-[[4-[3-amino-4-(methylamino)phenoxy]-2-pyridinyl]methylidene]hydroxylamine;(NZ)-N-[[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methylidene]hydroxylamine;1-bromo-4-isothiocyanatobenzene;methanol

C41H38Br2N10O5S — CID 172944146

IUPAC(NZ)-N-[[4-[3-amino-4-(methylamino)phenoxy]-2-pyridinyl]methylidene]hydroxylamine;(NZ)-N-[[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methylidene]hydroxylamine;1-bromo-4-isothiocyanatobenzene;methanol
SMILESCNc1ccc(Oc2ccnc(/C=N\O)c2)cc1N.CO.Cn1c(Nc2ccc(Br)cc2)nc2cc(Oc3ccnc(/C=N\O)c3)ccc21.S=C=Nc1ccc(Br)cc1
InChIInChI=1S/C20H16BrN5O2.C13H14N4O2.C7H4BrNS.CH4O/c1-26-19-7-6-16(28-17-8-9-22-15(10-17)12-23-27)11-18(19)25-20(26)24-14-4-2-13(21)3-5-14;1-15-13-3-2-10(7-12(13)14)19-11-4-5-16-9(6-11)8-17-18;8-6-1-3-7(4-2-6)9-5-10;1-2/h2-12,27H,1H3,(H,24,25);2-8,15,18H,14H2,1H3;1-4H;2H,1H3/b23-12-;17-8-;;
InChIKeyDXYDOIHLEPHGTB-PBXGTNSSSA-N
MW942.69 g/mol
LogP10.17
Rot. Bonds10

About (NZ)-N-[[4-[3-amino-4-(methylamino)phenoxy]-2-pyridinyl]methylidene]hydroxylamine;(NZ)-N-[[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methylidene]hydroxylamine;1-bromo-4-isothiocyanatobenzene;methanol

(NZ)-N-[[4-[3-amino-4-(methylamino)phenoxy]-2-pyridinyl]methylidene]hydroxylamine;(NZ)-N-[[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methylidene]hydroxylamine;1-bromo-4-isothiocyanatobenzene;methanol (PubChem CID 172944146) has the molecular formula C41H38Br2N10O5S and a molecular weight of 942.69 g/mol. Its IUPAC name is (NZ)-N-[[4-[3-amino-4-(methylamino)phenoxy]-2-pyridinyl]methylidene]hydroxylamine;(NZ)-N-[[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methylidene]hydroxylamine;1-bromo-4-isothiocyanatobenzene;methanol.

Molecular Properties

Compound Name(NZ)-N-[[4-[3-amino-4-(methylamino)phenoxy]-2-pyridinyl]methylidene]hydroxylamine;(NZ)-N-[[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methylidene]hydroxylamine;1-bromo-4-isothiocyanatobenzene;methanol
PubChem CID172944146
Molecular FormulaC41H38Br2N10O5S
Molecular Weight942.69 g/mol
Exact Mass940.11
IUPAC Name(NZ)-N-[[4-[3-amino-4-(methylamino)phenoxy]-2-pyridinyl]methylidene]hydroxylamine;(NZ)-N-[[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methylidene]hydroxylamine;1-bromo-4-isothiocyanatobenzene;methanol
SMILESCNc1ccc(Oc2ccnc(/C=N\O)c2)cc1N.CO.Cn1c(Nc2ccc(Br)cc2)nc2cc(Oc3ccnc(/C=N\O)c3)ccc21.S=C=Nc1ccc(Br)cc1
InChIInChI=1S/C20H16BrN5O2.C13H14N4O2.C7H4BrNS.CH4O/c1-26-19-7-6-16(28-17-8-9-22-15(10-17)12-23-27)11-18(19)25-20(26)24-14-4-2-13(21)3-5-14;1-15-13-3-2-10(7-12(13)14)19-11-4-5-16-9(6-11)8-17-18;8-6-1-3-7(4-2-6)9-5-10;1-2/h2-12,27H,1H3,(H,24,25);2-8,15,18H,14H2,1H3;1-4H;2H,1H3/b23-12-;17-8-;;
InChIKeyDXYDOIHLEPHGTB-PBXGTNSSSA-N
XLogP10.17
TPSA209.91 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500942.69
LogP ≤ 510.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (NZ)-N-[[4-[3-amino-4-(methylamino)phenoxy]-2-pyridinyl]methylidene]hydroxylamine;(NZ)-N-[[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methylidene]hydroxylamine;1-bromo-4-isothiocyanatobenzene;methanol with MolForge

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Related Compounds

1-ethyl-3-isothiocyanatobenzene;N-(3-ethylphenyl)-5-[[2-[(Z)-methoxyiminomethyl]-4-pyridinyl]oxy]-1-methylbenzimidazol-2-amine;methanol;4-[[2-[(Z)-methoxyiminomethyl]-4-pyridinyl]oxy]-1-N-methylbenzene-1,2-diamine
CID 172955695
(NZ)-N-[[4-[2-[4-chloro-3-(1,1-difluoroethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methylidene]hydroxylamine
CID 172943168
4-[3-amino-4-(methylamino)phenoxy]-N-methylpyridine-2-carboxamide;4-[2-(3-bromo-4-chloroanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide;N-(3-bromo-4-chlorophenyl)methanethioamide;ethane
CID 158075439
N-[4-[3-amino-4-(methylamino)phenoxy]-2-pyridinyl]-2-(azetidin-1-yl)acetamide;2-(azetidin-1-yl)-N-[4-[2-[3-fluoro-4-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide;2-fluoro-4-isothiocyanato-1-(trifluoromethyl)benzene
CID 162092473
2-amino-N-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide
CID 59790226
N-[4-[3-amino-4-(methylamino)phenoxy]-2-pyridinyl]-2-(4-methylpiperidin-1-yl)acetamide;N-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(4-methylpiperidin-1-yl)acetamide;1-tert-butyl-3-isothiocyanatobenzene
CID 159087392
(NZ)-N-[[4-[3-amino-4-(methylamino)phenoxy]-2-pyridinyl]methylidene]hydroxylamine;methane;methanol;(NZ)-N-[[4-[4-(methylamino)-3-nitrophenoxy]-2-pyridinyl]methylidene]hydroxylamine
CID 172937212
N-(4-bromophenyl)-5-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]-1-methylbenzimidazol-2-amine
CID 21037353
4-[1-methyl-2-(4-methylanilino)benzimidazol-5-yl]oxypyridine-2-carbonitrile
CID 70839088
methyl N-[[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methyl]carbamate
CID 21037312
5-[(2-amino-4-pyridinyl)oxy]-N-(4-chlorophenyl)-1-methylbenzimidazol-2-amine
CID 69290969
N-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(dimethylamino)acetamide
CID 59789972

Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[[4-[3-amino-4-(methylamino)phenoxy]-2-pyridinyl]methylidene]hydroxylamine;(NZ)-N-[[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methylidene]hydroxylamine;1-bromo-4-isothiocyanatobenzene;methanol?
The IUPAC name of (NZ)-N-[[4-[3-amino-4-(methylamino)phenoxy]-2-pyridinyl]methylidene]hydroxylamine;(NZ)-N-[[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methylidene]hydroxylamine;1-bromo-4-isothiocyanatobenzene;methanol (CID 172944146) is (NZ)-N-[[4-[3-amino-4-(methylamino)phenoxy]-2-pyridinyl]methylidene]hydroxylamine;(NZ)-N-[[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methylidene]hydroxylamine;1-bromo-4-isothiocyanatobenzene;methanol.
What is the SMILES notation for (NZ)-N-[[4-[3-amino-4-(methylamino)phenoxy]-2-pyridinyl]methylidene]hydroxylamine;(NZ)-N-[[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methylidene]hydroxylamine;1-bromo-4-isothiocyanatobenzene;methanol?
The canonical SMILES for (NZ)-N-[[4-[3-amino-4-(methylamino)phenoxy]-2-pyridinyl]methylidene]hydroxylamine;(NZ)-N-[[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methylidene]hydroxylamine;1-bromo-4-isothiocyanatobenzene;methanol is CNc1ccc(Oc2ccnc(/C=N\O)c2)cc1N.CO.Cn1c(Nc2ccc(Br)cc2)nc2cc(Oc3ccnc(/C=N\O)c3)ccc21.S=C=Nc1ccc(Br)cc1.
What is the InChIKey of (NZ)-N-[[4-[3-amino-4-(methylamino)phenoxy]-2-pyridinyl]methylidene]hydroxylamine;(NZ)-N-[[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methylidene]hydroxylamine;1-bromo-4-isothiocyanatobenzene;methanol?
The InChIKey is DXYDOIHLEPHGTB-PBXGTNSSSA-N. The full InChI is InChI=1S/C20H16BrN5O2.C13H14N4O2.C7H4BrNS.CH4O/c1-26-19-7-6-16(28-17-8-9-22-15(10-17)12-23-27)11-18(19)25-20(26)24-14-4-2-13(21)3-5-14;1-15-13-3-2-10(7-12(13)14)19-11-4-5-16-9(6-11)8-17-18;8-6-1-3-7(4-2-6)9-5-10;1-2/h2-12,27H,1H3,(H,24,25);2-8,15,18H,14H2,1H3;1-4H;2H,1H3/b23-12-;17-8-;;.
What are the key properties of (NZ)-N-[[4-[3-amino-4-(methylamino)phenoxy]-2-pyridinyl]methylidene]hydroxylamine;(NZ)-N-[[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methylidene]hydroxylamine;1-bromo-4-isothiocyanatobenzene;methanol?
(NZ)-N-[[4-[3-amino-4-(methylamino)phenoxy]-2-pyridinyl]methylidene]hydroxylamine;(NZ)-N-[[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methylidene]hydroxylamine;1-bromo-4-isothiocyanatobenzene;methanol has a molecular weight of 942.69 g/mol, XLogP of 10.17, 10 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[[4-[3-amino-4-(methylamino)phenoxy]-2-pyridinyl]methylidene]hydroxylamine;(NZ)-N-[[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methylidene]hydroxylamine;1-bromo-4-isothiocyanatobenzene;methanol is sourced from PubChem (CID 172944146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).