2-benzyl-4,5-dihydro-1H-imidazole;2-benzyl-1H-imidazole;3-[2-(2-benzylimidazol-1-yl)ethoxy]aniline;N-[3-[2-(2-benzylimidazol-1-yl)ethoxy]phenyl]-2-methylquinolin-4-amine;2-benzyl-1-[2-(3-nitrophenoxy)ethyl]imidazole;1-(2-bromoethoxy)-3-nitrobenzene;methanol

C93H96BrN15O9 — CID 158407610

IUPAC2-benzyl-4,5-dihydro-1H-imidazole;2-benzyl-1H-imidazole;3-[2-(2-benzylimidazol-1-yl)ethoxy]aniline;N-[3-[2-(2-benzylimidazol-1-yl)ethoxy]phenyl]-2-methylquinolin-4-amine;2-benzyl-1-[2-(3-nitrophenoxy)ethyl]imidazole;1-(2-bromoethoxy)-3-nitrobenzene;methanol
SMILESCO.Cc1cc(Nc2cccc(OCCn3ccnc3Cc3ccccc3)c2)c2ccccc2n1.Nc1cccc(OCCn2ccnc2Cc2ccccc2)c1.O=[N+]([O-])c1cccc(OCCBr)c1.O=[N+]([O-])c1cccc(OCCn2ccnc2Cc2ccccc2)c1.c1ccc(CC2=NCCN2)cc1.c1ccc(Cc2ncc[nH]2)cc1
InChIInChI=1S/C28H26N4O.C18H17N3O3.C18H19N3O.C10H12N2.C10H10N2.C8H8BrNO3.CH4O/c1-21-18-27(25-12-5-6-13-26(25)30-21)31-23-10-7-11-24(20-23)33-17-16-32-15-14-29-28(32)19-22-8-3-2-4-9-22;22-21(23)16-7-4-8-17(14-16)24-12-11-20-10-9-19-18(20)13-15-5-2-1-3-6-15;19-16-7-4-8-17(14-16)22-12-11-21-10-9-20-18(21)13-15-5-2-1-3-6-15;2*1-2-4-9(5-3-1)8-10-11-6-7-12-10;9-4-5-13-8-3-1-2-7(6-8)10(11)12;1-2/h2-15,18,20H,16-17,19H2,1H3,(H,30,31);1-10,14H,11-13H2;1-10,14H,11-13,19H2;1-5H,6-8H2,(H,11,12);1-7H,8H2,(H,11,12);1-3,6H,4-5H2;2H,1H3
InChIKeyGYWYQGFKDBNFJY-UHFFFAOYSA-N
MW1647.79 g/mol
LogP17.96
Rot. Bonds29

About 2-benzyl-4,5-dihydro-1H-imidazole;2-benzyl-1H-imidazole;3-[2-(2-benzylimidazol-1-yl)ethoxy]aniline;N-[3-[2-(2-benzylimidazol-1-yl)ethoxy]phenyl]-2-methylquinolin-4-amine;2-benzyl-1-[2-(3-nitrophenoxy)ethyl]imidazole;1-(2-bromoethoxy)-3-nitrobenzene;methanol

2-benzyl-4,5-dihydro-1H-imidazole;2-benzyl-1H-imidazole;3-[2-(2-benzylimidazol-1-yl)ethoxy]aniline;N-[3-[2-(2-benzylimidazol-1-yl)ethoxy]phenyl]-2-methylquinolin-4-amine;2-benzyl-1-[2-(3-nitrophenoxy)ethyl]imidazole;1-(2-bromoethoxy)-3-nitrobenzene;methanol (PubChem CID 158407610) has the molecular formula C93H96BrN15O9 and a molecular weight of 1647.79 g/mol. Its IUPAC name is 2-benzyl-4,5-dihydro-1H-imidazole;2-benzyl-1H-imidazole;3-[2-(2-benzylimidazol-1-yl)ethoxy]aniline;N-[3-[2-(2-benzylimidazol-1-yl)ethoxy]phenyl]-2-methylquinolin-4-amine;2-benzyl-1-[2-(3-nitrophenoxy)ethyl]imidazole;1-(2-bromoethoxy)-3-nitrobenzene;methanol.

Molecular Properties

Compound Name2-benzyl-4,5-dihydro-1H-imidazole;2-benzyl-1H-imidazole;3-[2-(2-benzylimidazol-1-yl)ethoxy]aniline;N-[3-[2-(2-benzylimidazol-1-yl)ethoxy]phenyl]-2-methylquinolin-4-amine;2-benzyl-1-[2-(3-nitrophenoxy)ethyl]imidazole;1-(2-bromoethoxy)-3-nitrobenzene;methanol
PubChem CID158407610
Molecular FormulaC93H96BrN15O9
Molecular Weight1647.79 g/mol
Exact Mass1645.67
IUPAC Name2-benzyl-4,5-dihydro-1H-imidazole;2-benzyl-1H-imidazole;3-[2-(2-benzylimidazol-1-yl)ethoxy]aniline;N-[3-[2-(2-benzylimidazol-1-yl)ethoxy]phenyl]-2-methylquinolin-4-amine;2-benzyl-1-[2-(3-nitrophenoxy)ethyl]imidazole;1-(2-bromoethoxy)-3-nitrobenzene;methanol
SMILESCO.Cc1cc(Nc2cccc(OCCn3ccnc3Cc3ccccc3)c2)c2ccccc2n1.Nc1cccc(OCCn2ccnc2Cc2ccccc2)c1.O=[N+]([O-])c1cccc(OCCBr)c1.O=[N+]([O-])c1cccc(OCCn2ccnc2Cc2ccccc2)c1.c1ccc(CC2=NCCN2)cc1.c1ccc(Cc2ncc[nH]2)cc1
InChIInChI=1S/C28H26N4O.C18H17N3O3.C18H19N3O.C10H12N2.C10H10N2.C8H8BrNO3.CH4O/c1-21-18-27(25-12-5-6-13-26(25)30-21)31-23-10-7-11-24(20-23)33-17-16-32-15-14-29-28(32)19-22-8-3-2-4-9-22;22-21(23)16-7-4-8-17(14-16)24-12-11-20-10-9-19-18(20)13-15-5-2-1-3-6-15;19-16-7-4-8-17(14-16)22-12-11-21-10-9-20-18(21)13-15-5-2-1-3-6-15;2*1-2-4-9(5-3-1)8-10-11-6-7-12-10;9-4-5-13-8-3-1-2-7(6-8)10(11)12;1-2/h2-15,18,20H,16-17,19H2,1H3,(H,30,31);1-10,14H,11-13H2;1-10,14H,11-13,19H2;1-5H,6-8H2,(H,11,12);1-7H,8H2,(H,11,12);1-3,6H,4-5H2;2H,1H3
InChIKeyGYWYQGFKDBNFJY-UHFFFAOYSA-N
XLogP17.96
TPSA300.90 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds29
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001647.79
LogP ≤ 517.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4,5-dihydro-1H-imidazole;2-benzyl-1H-imidazole;3-[2-(2-benzylimidazol-1-yl)ethoxy]aniline;N-[3-[2-(2-benzylimidazol-1-yl)ethoxy]phenyl]-2-methylquinolin-4-amine;2-benzyl-1-[2-(3-nitrophenoxy)ethyl]imidazole;1-(2-bromoethoxy)-3-nitrobenzene;methanol?
The IUPAC name of 2-benzyl-4,5-dihydro-1H-imidazole;2-benzyl-1H-imidazole;3-[2-(2-benzylimidazol-1-yl)ethoxy]aniline;N-[3-[2-(2-benzylimidazol-1-yl)ethoxy]phenyl]-2-methylquinolin-4-amine;2-benzyl-1-[2-(3-nitrophenoxy)ethyl]imidazole;1-(2-bromoethoxy)-3-nitrobenzene;methanol (CID 158407610) is 2-benzyl-4,5-dihydro-1H-imidazole;2-benzyl-1H-imidazole;3-[2-(2-benzylimidazol-1-yl)ethoxy]aniline;N-[3-[2-(2-benzylimidazol-1-yl)ethoxy]phenyl]-2-methylquinolin-4-amine;2-benzyl-1-[2-(3-nitrophenoxy)ethyl]imidazole;1-(2-bromoethoxy)-3-nitrobenzene;methanol.
What is the SMILES notation for 2-benzyl-4,5-dihydro-1H-imidazole;2-benzyl-1H-imidazole;3-[2-(2-benzylimidazol-1-yl)ethoxy]aniline;N-[3-[2-(2-benzylimidazol-1-yl)ethoxy]phenyl]-2-methylquinolin-4-amine;2-benzyl-1-[2-(3-nitrophenoxy)ethyl]imidazole;1-(2-bromoethoxy)-3-nitrobenzene;methanol?
The canonical SMILES for 2-benzyl-4,5-dihydro-1H-imidazole;2-benzyl-1H-imidazole;3-[2-(2-benzylimidazol-1-yl)ethoxy]aniline;N-[3-[2-(2-benzylimidazol-1-yl)ethoxy]phenyl]-2-methylquinolin-4-amine;2-benzyl-1-[2-(3-nitrophenoxy)ethyl]imidazole;1-(2-bromoethoxy)-3-nitrobenzene;methanol is CO.Cc1cc(Nc2cccc(OCCn3ccnc3Cc3ccccc3)c2)c2ccccc2n1.Nc1cccc(OCCn2ccnc2Cc2ccccc2)c1.O=[N+]([O-])c1cccc(OCCBr)c1.O=[N+]([O-])c1cccc(OCCn2ccnc2Cc2ccccc2)c1.c1ccc(CC2=NCCN2)cc1.c1ccc(Cc2ncc[nH]2)cc1.
What is the InChIKey of 2-benzyl-4,5-dihydro-1H-imidazole;2-benzyl-1H-imidazole;3-[2-(2-benzylimidazol-1-yl)ethoxy]aniline;N-[3-[2-(2-benzylimidazol-1-yl)ethoxy]phenyl]-2-methylquinolin-4-amine;2-benzyl-1-[2-(3-nitrophenoxy)ethyl]imidazole;1-(2-bromoethoxy)-3-nitrobenzene;methanol?
The InChIKey is GYWYQGFKDBNFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O.C18H17N3O3.C18H19N3O.C10H12N2.C10H10N2.C8H8BrNO3.CH4O/c1-21-18-27(25-12-5-6-13-26(25)30-21)31-23-10-7-11-24(20-23)33-17-16-32-15-14-29-28(32)19-22-8-3-2-4-9-22;22-21(23)16-7-4-8-17(14-16)24-12-11-20-10-9-19-18(20)13-15-5-2-1-3-6-15;19-16-7-4-8-17(14-16)22-12-11-21-10-9-20-18(21)13-15-5-2-1-3-6-15;2*1-2-4-9(5-3-1)8-10-11-6-7-12-10;9-4-5-13-8-3-1-2-7(6-8)10(11)12;1-2/h2-15,18,20H,16-17,19H2,1H3,(H,30,31);1-10,14H,11-13H2;1-10,14H,11-13,19H2;1-5H,6-8H2,(H,11,12);1-7H,8H2,(H,11,12);1-3,6H,4-5H2;2H,1H3.
What are the key properties of 2-benzyl-4,5-dihydro-1H-imidazole;2-benzyl-1H-imidazole;3-[2-(2-benzylimidazol-1-yl)ethoxy]aniline;N-[3-[2-(2-benzylimidazol-1-yl)ethoxy]phenyl]-2-methylquinolin-4-amine;2-benzyl-1-[2-(3-nitrophenoxy)ethyl]imidazole;1-(2-bromoethoxy)-3-nitrobenzene;methanol?
2-benzyl-4,5-dihydro-1H-imidazole;2-benzyl-1H-imidazole;3-[2-(2-benzylimidazol-1-yl)ethoxy]aniline;N-[3-[2-(2-benzylimidazol-1-yl)ethoxy]phenyl]-2-methylquinolin-4-amine;2-benzyl-1-[2-(3-nitrophenoxy)ethyl]imidazole;1-(2-bromoethoxy)-3-nitrobenzene;methanol has a molecular weight of 1647.79 g/mol, XLogP of 17.96, 29 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4,5-dihydro-1H-imidazole;2-benzyl-1H-imidazole;3-[2-(2-benzylimidazol-1-yl)ethoxy]aniline;N-[3-[2-(2-benzylimidazol-1-yl)ethoxy]phenyl]-2-methylquinolin-4-amine;2-benzyl-1-[2-(3-nitrophenoxy)ethyl]imidazole;1-(2-bromoethoxy)-3-nitrobenzene;methanol is sourced from PubChem (CID 158407610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).