benzoic acid;2-bromo-1-phenylethanone;tert-butyl 2-amino-5-phenylimidazole-1-carboxylate;tert-butyl N-(diaminomethylidene)carbamate;tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylimidazole-1-carboxylate;iodomethane

C58H80BrI4N9O11 — CID 158801774

IUPACbenzoic acid;2-bromo-1-phenylethanone;tert-butyl 2-amino-5-phenylimidazole-1-carboxylate;tert-butyl N-(diaminomethylidene)carbamate;tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylimidazole-1-carboxylate;iodomethane
SMILESCC(C)(C)OC(=O)N=C(N)N.CC(C)(C)OC(=O)Nc1ncc(-c2ccccc2)n1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)n1c(-c2ccccc2)cnc1N.CI.CI.CI.CI.O=C(CBr)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C19H25N3O4.C14H17N3O2.C8H7BrO.C7H6O2.C6H13N3O2.4CH3I/c1-18(2,3)25-16(23)21-15-20-12-14(13-10-8-7-9-11-13)22(15)17(24)26-19(4,5)6;1-14(2,3)19-13(18)17-11(9-16-12(17)15)10-7-5-4-6-8-10;9-6-8(10)7-4-2-1-3-5-7;8-7(9)6-4-2-1-3-5-6;1-6(2,3)11-5(10)9-4(7)8;4*1-2/h7-12H,1-6H3,(H,20,21,23);4-9H,1-3H3,(H2,15,16);1-5H,6H2;1-5H,(H,8,9);1-3H3,(H4,7,8,9,10);4*1H3
InChIKeyITOPUHJAWOOYMJ-UHFFFAOYSA-N
MW1666.85 g/mol
LogP15.64
Rot. Bonds6

About benzoic acid;2-bromo-1-phenylethanone;tert-butyl 2-amino-5-phenylimidazole-1-carboxylate;tert-butyl N-(diaminomethylidene)carbamate;tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylimidazole-1-carboxylate;iodomethane

benzoic acid;2-bromo-1-phenylethanone;tert-butyl 2-amino-5-phenylimidazole-1-carboxylate;tert-butyl N-(diaminomethylidene)carbamate;tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylimidazole-1-carboxylate;iodomethane (PubChem CID 158801774) has the molecular formula C58H80BrI4N9O11 and a molecular weight of 1666.85 g/mol. Its IUPAC name is benzoic acid;2-bromo-1-phenylethanone;tert-butyl 2-amino-5-phenylimidazole-1-carboxylate;tert-butyl N-(diaminomethylidene)carbamate;tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylimidazole-1-carboxylate;iodomethane.

Molecular Properties

Compound Namebenzoic acid;2-bromo-1-phenylethanone;tert-butyl 2-amino-5-phenylimidazole-1-carboxylate;tert-butyl N-(diaminomethylidene)carbamate;tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylimidazole-1-carboxylate;iodomethane
PubChem CID158801774
Molecular FormulaC58H80BrI4N9O11
Molecular Weight1666.85 g/mol
Exact Mass1665.13
IUPAC Namebenzoic acid;2-bromo-1-phenylethanone;tert-butyl 2-amino-5-phenylimidazole-1-carboxylate;tert-butyl N-(diaminomethylidene)carbamate;tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylimidazole-1-carboxylate;iodomethane
SMILESCC(C)(C)OC(=O)N=C(N)N.CC(C)(C)OC(=O)Nc1ncc(-c2ccccc2)n1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)n1c(-c2ccccc2)cnc1N.CI.CI.CI.CI.O=C(CBr)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C19H25N3O4.C14H17N3O2.C8H7BrO.C7H6O2.C6H13N3O2.4CH3I/c1-18(2,3)25-16(23)21-15-20-12-14(13-10-8-7-9-11-13)22(15)17(24)26-19(4,5)6;1-14(2,3)19-13(18)17-11(9-16-12(17)15)10-7-5-4-6-8-10;9-6-8(10)7-4-2-1-3-5-7;8-7(9)6-4-2-1-3-5-6;1-6(2,3)11-5(10)9-4(7)8;4*1-2/h7-12H,1-6H3,(H,20,21,23);4-9H,1-3H3,(H2,15,16);1-5H,6H2;1-5H,(H,8,9);1-3H3,(H4,7,8,9,10);4*1H3
InChIKeyITOPUHJAWOOYMJ-UHFFFAOYSA-N
XLogP15.64
TPSA297.66 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001666.85
LogP ≤ 515.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze benzoic acid;2-bromo-1-phenylethanone;tert-butyl 2-amino-5-phenylimidazole-1-carboxylate;tert-butyl N-(diaminomethylidene)carbamate;tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylimidazole-1-carboxylate;iodomethane with MolForge

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Related Compounds

tert-butyl 2-amino-5-(4-iodophenyl)imidazole-1-carboxylate;tert-butyl 5-[4-[2-(3,5-difluorophenyl)ethynyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylate
CID 161475367
tert-butyl 2-(butoxycarbonylamino)-5-[3-[2-(3-chlorophenyl)ethynyl]phenyl]imidazole-1-carboxylate
CID 68895862
tert-butyl 2-amino-5-[3-[(2-benzyl-1,3-dioxole-4-carbonyl)amino]phenyl]imidazole-1-carboxylate
CID 68972964
5-[4-[2-(3,5-difluorophenyl)ethynyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylic acid
CID 154362658
tert-butyl N-(5-methyl-1-tritylimidazol-2-yl)carbamate
CID 140999725
tert-butyl N-[5-amino-2-(6-phenyl-1,2,4,5-tetrazin-3-yl)phenyl]carbamate
CID 159916711
tert-butyl 2,3,5-triphenylpyrrole-1-carboxylate
CID 101458521
2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3-phenyl-1,2,4-triazin-4-yl]acetic acid
CID 70240797
bromomethane;2-bromo-1-phenylethanone;ethane
CID 90907138
3-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid
CID 44890914
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 15624897
4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-1H-imidazole-5-carboxylic acid
CID 58182168

Frequently Asked Questions

What is the IUPAC name of benzoic acid;2-bromo-1-phenylethanone;tert-butyl 2-amino-5-phenylimidazole-1-carboxylate;tert-butyl N-(diaminomethylidene)carbamate;tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylimidazole-1-carboxylate;iodomethane?
The IUPAC name of benzoic acid;2-bromo-1-phenylethanone;tert-butyl 2-amino-5-phenylimidazole-1-carboxylate;tert-butyl N-(diaminomethylidene)carbamate;tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylimidazole-1-carboxylate;iodomethane (CID 158801774) is benzoic acid;2-bromo-1-phenylethanone;tert-butyl 2-amino-5-phenylimidazole-1-carboxylate;tert-butyl N-(diaminomethylidene)carbamate;tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylimidazole-1-carboxylate;iodomethane.
What is the SMILES notation for benzoic acid;2-bromo-1-phenylethanone;tert-butyl 2-amino-5-phenylimidazole-1-carboxylate;tert-butyl N-(diaminomethylidene)carbamate;tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylimidazole-1-carboxylate;iodomethane?
The canonical SMILES for benzoic acid;2-bromo-1-phenylethanone;tert-butyl 2-amino-5-phenylimidazole-1-carboxylate;tert-butyl N-(diaminomethylidene)carbamate;tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylimidazole-1-carboxylate;iodomethane is CC(C)(C)OC(=O)N=C(N)N.CC(C)(C)OC(=O)Nc1ncc(-c2ccccc2)n1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)n1c(-c2ccccc2)cnc1N.CI.CI.CI.CI.O=C(CBr)c1ccccc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;2-bromo-1-phenylethanone;tert-butyl 2-amino-5-phenylimidazole-1-carboxylate;tert-butyl N-(diaminomethylidene)carbamate;tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylimidazole-1-carboxylate;iodomethane?
The InChIKey is ITOPUHJAWOOYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4.C14H17N3O2.C8H7BrO.C7H6O2.C6H13N3O2.4CH3I/c1-18(2,3)25-16(23)21-15-20-12-14(13-10-8-7-9-11-13)22(15)17(24)26-19(4,5)6;1-14(2,3)19-13(18)17-11(9-16-12(17)15)10-7-5-4-6-8-10;9-6-8(10)7-4-2-1-3-5-7;8-7(9)6-4-2-1-3-5-6;1-6(2,3)11-5(10)9-4(7)8;4*1-2/h7-12H,1-6H3,(H,20,21,23);4-9H,1-3H3,(H2,15,16);1-5H,6H2;1-5H,(H,8,9);1-3H3,(H4,7,8,9,10);4*1H3.
What are the key properties of benzoic acid;2-bromo-1-phenylethanone;tert-butyl 2-amino-5-phenylimidazole-1-carboxylate;tert-butyl N-(diaminomethylidene)carbamate;tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylimidazole-1-carboxylate;iodomethane?
benzoic acid;2-bromo-1-phenylethanone;tert-butyl 2-amino-5-phenylimidazole-1-carboxylate;tert-butyl N-(diaminomethylidene)carbamate;tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylimidazole-1-carboxylate;iodomethane has a molecular weight of 1666.85 g/mol, XLogP of 15.64, 6 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;2-bromo-1-phenylethanone;tert-butyl 2-amino-5-phenylimidazole-1-carboxylate;tert-butyl N-(diaminomethylidene)carbamate;tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylimidazole-1-carboxylate;iodomethane is sourced from PubChem (CID 158801774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).