1-[2-amino-4-(1,3-benzoxazol-2-yl)anilino]propan-2-ol;1-[5-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl]propan-2-ol;1-[4-(1,3-benzoxazol-2-yl)-2-nitroanilino]propan-2-ol

C50H49N9O8 — CID 159461794

IUPAC1-[2-amino-4-(1,3-benzoxazol-2-yl)anilino]propan-2-ol;1-[5-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl]propan-2-ol;1-[4-(1,3-benzoxazol-2-yl)-2-nitroanilino]propan-2-ol
SMILESCC(O)CNc1ccc(-c2nc3ccccc3o2)cc1N.CC(O)CNc1ccc(-c2nc3ccccc3o2)cc1[N+](=O)[O-].Cc1nc2cc(-c3nc4ccccc4o3)ccc2n1CC(C)O
InChIInChI=1S/C18H17N3O2.C16H15N3O4.C16H17N3O2/c1-11(22)10-21-12(2)19-15-9-13(7-8-16(15)21)18-20-14-5-3-4-6-17(14)23-18;1-10(20)9-17-12-7-6-11(8-14(12)19(21)22)16-18-13-4-2-3-5-15(13)23-16;1-10(20)9-18-13-7-6-11(8-12(13)17)16-19-14-4-2-3-5-15(14)21-16/h3-9,11,22H,10H2,1-2H3;2-8,10,17,20H,9H2,1H3;2-8,10,18,20H,9,17H2,1H3
InChIKeyLURIQCYLPOEIAO-UHFFFAOYSA-N
MW904.00 g/mol
LogP9.60
Rot. Bonds12

About 1-[2-amino-4-(1,3-benzoxazol-2-yl)anilino]propan-2-ol;1-[5-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl]propan-2-ol;1-[4-(1,3-benzoxazol-2-yl)-2-nitroanilino]propan-2-ol

1-[2-amino-4-(1,3-benzoxazol-2-yl)anilino]propan-2-ol;1-[5-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl]propan-2-ol;1-[4-(1,3-benzoxazol-2-yl)-2-nitroanilino]propan-2-ol (PubChem CID 159461794) has the molecular formula C50H49N9O8 and a molecular weight of 904.00 g/mol. Its IUPAC name is 1-[2-amino-4-(1,3-benzoxazol-2-yl)anilino]propan-2-ol;1-[5-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl]propan-2-ol;1-[4-(1,3-benzoxazol-2-yl)-2-nitroanilino]propan-2-ol.

Molecular Properties

Compound Name1-[2-amino-4-(1,3-benzoxazol-2-yl)anilino]propan-2-ol;1-[5-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl]propan-2-ol;1-[4-(1,3-benzoxazol-2-yl)-2-nitroanilino]propan-2-ol
PubChem CID159461794
Molecular FormulaC50H49N9O8
Molecular Weight904.00 g/mol
Exact Mass903.37
IUPAC Name1-[2-amino-4-(1,3-benzoxazol-2-yl)anilino]propan-2-ol;1-[5-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl]propan-2-ol;1-[4-(1,3-benzoxazol-2-yl)-2-nitroanilino]propan-2-ol
SMILESCC(O)CNc1ccc(-c2nc3ccccc3o2)cc1N.CC(O)CNc1ccc(-c2nc3ccccc3o2)cc1[N+](=O)[O-].Cc1nc2cc(-c3nc4ccccc4o3)ccc2n1CC(C)O
InChIInChI=1S/C18H17N3O2.C16H15N3O4.C16H17N3O2/c1-11(22)10-21-12(2)19-15-9-13(7-8-16(15)21)18-20-14-5-3-4-6-17(14)23-18;1-10(20)9-17-12-7-6-11(8-14(12)19(21)22)16-18-13-4-2-3-5-15(13)23-16;1-10(20)9-18-13-7-6-11(8-12(13)17)16-19-14-4-2-3-5-15(14)21-16/h3-9,11,22H,10H2,1-2H3;2-8,10,17,20H,9H2,1H3;2-8,10,18,20H,9,17H2,1H3
InChIKeyLURIQCYLPOEIAO-UHFFFAOYSA-N
XLogP9.60
TPSA249.82 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500904.00
LogP ≤ 59.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

1-[(2E)-4-{5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)-1H-benzimidazol-1-yl}but-2-en-1-yl]-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-methoxy-1H-benzimidazole-5-carboxamide
CID 153624047
N-{4-[5-(1,3-Benzoxazol-2-YL)-1H-1,3-benzodiazol-2-YL]phenyl}-4-nitrobenzamide
CID 4614056
N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2,5-dimethyl-1,3-oxazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2,5-dimethyl-1,3-oxazole-4-carboxamide
CID 155786959
5-[5-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-3-yl]-2-methyl-1,3-benzoxazole
CID 53141035
5-[5-(1H-benzimidazol-5-yl)-1,2,4-oxadiazol-3-yl]-2-phenyl-1,3-benzoxazole
CID 53141198
5-(Benzoxazol-2-yl)-2-methyl-1-(tetrahydropyran-4-yl)benzimidazole
CID 49821382
5-(Benzoxazol-2-yl)-2-methyl-1-(2-trifluoroacetylaminoethyl)benzimidazole
CID 86664951
4-(1,3-benzoxazol-2-yl)-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine;2-[2-methyl-1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-2,3-dihydro-1,3-benzoxazole
CID 157212120
2-[5-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl]ethanamine;N-[2-[5-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl]ethyl]-2,2,2-trifluoroacetamide
CID 157858310
5-(1,3-Benzoxazol-2-yl)-2-(oxan-4-ylmethyl)aniline;2-[1-(oxan-4-yl)-2-(trifluoromethyl)benzimidazol-5-yl]-1,3-benzoxazole
CID 158216841
N-(2-aminooxyethyl)-2-(dimethylamino)acetamide;2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazole-5-carboxylic acid;6-[2-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-2-oxoethoxy]hexan-3-one;tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]carbamate;2-(dimethylamino)-N-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]acetamide;N-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]-2,2,2-trifluoroacetamide;2-hydroxyisoindole-1,3-dione
CID 158255471
N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid
CID 158287249

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4-(1,3-benzoxazol-2-yl)anilino]propan-2-ol;1-[5-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl]propan-2-ol;1-[4-(1,3-benzoxazol-2-yl)-2-nitroanilino]propan-2-ol?
The IUPAC name of 1-[2-amino-4-(1,3-benzoxazol-2-yl)anilino]propan-2-ol;1-[5-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl]propan-2-ol;1-[4-(1,3-benzoxazol-2-yl)-2-nitroanilino]propan-2-ol (CID 159461794) is 1-[2-amino-4-(1,3-benzoxazol-2-yl)anilino]propan-2-ol;1-[5-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl]propan-2-ol;1-[4-(1,3-benzoxazol-2-yl)-2-nitroanilino]propan-2-ol.
What is the SMILES notation for 1-[2-amino-4-(1,3-benzoxazol-2-yl)anilino]propan-2-ol;1-[5-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl]propan-2-ol;1-[4-(1,3-benzoxazol-2-yl)-2-nitroanilino]propan-2-ol?
The canonical SMILES for 1-[2-amino-4-(1,3-benzoxazol-2-yl)anilino]propan-2-ol;1-[5-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl]propan-2-ol;1-[4-(1,3-benzoxazol-2-yl)-2-nitroanilino]propan-2-ol is CC(O)CNc1ccc(-c2nc3ccccc3o2)cc1N.CC(O)CNc1ccc(-c2nc3ccccc3o2)cc1[N+](=O)[O-].Cc1nc2cc(-c3nc4ccccc4o3)ccc2n1CC(C)O.
What is the InChIKey of 1-[2-amino-4-(1,3-benzoxazol-2-yl)anilino]propan-2-ol;1-[5-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl]propan-2-ol;1-[4-(1,3-benzoxazol-2-yl)-2-nitroanilino]propan-2-ol?
The InChIKey is LURIQCYLPOEIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2.C16H15N3O4.C16H17N3O2/c1-11(22)10-21-12(2)19-15-9-13(7-8-16(15)21)18-20-14-5-3-4-6-17(14)23-18;1-10(20)9-17-12-7-6-11(8-14(12)19(21)22)16-18-13-4-2-3-5-15(13)23-16;1-10(20)9-18-13-7-6-11(8-12(13)17)16-19-14-4-2-3-5-15(14)21-16/h3-9,11,22H,10H2,1-2H3;2-8,10,17,20H,9H2,1H3;2-8,10,18,20H,9,17H2,1H3.
What are the key properties of 1-[2-amino-4-(1,3-benzoxazol-2-yl)anilino]propan-2-ol;1-[5-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl]propan-2-ol;1-[4-(1,3-benzoxazol-2-yl)-2-nitroanilino]propan-2-ol?
1-[2-amino-4-(1,3-benzoxazol-2-yl)anilino]propan-2-ol;1-[5-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl]propan-2-ol;1-[4-(1,3-benzoxazol-2-yl)-2-nitroanilino]propan-2-ol has a molecular weight of 904.00 g/mol, XLogP of 9.60, 12 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-4-(1,3-benzoxazol-2-yl)anilino]propan-2-ol;1-[5-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl]propan-2-ol;1-[4-(1,3-benzoxazol-2-yl)-2-nitroanilino]propan-2-ol is sourced from PubChem (CID 159461794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).