tert-butyl N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]carbamate;2-(4-chlorophenyl)-5-(2-nitroethyl)-1H-imidazole;diiodomethane;iodoform;methane

C31H41Cl2I5N6O4 — CID 163964642

IUPACtert-butyl N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]carbamate;2-(4-chlorophenyl)-5-(2-nitroethyl)-1H-imidazole;diiodomethane;iodoform;methane
SMILESC.C.CC(C)(C)OC(=O)NCCc1cnc(-c2ccc(Cl)cc2)[nH]1.IC(I)I.ICI.O=[N+]([O-])CCc1cnc(-c2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C16H20ClN3O2.C11H10ClN3O2.CHI3.CH2I2.2CH4/c1-16(2,3)22-15(21)18-9-8-13-10-19-14(20-13)11-4-6-12(17)7-5-11;12-9-3-1-8(2-4-9)11-13-7-10(14-11)5-6-15(16)17;2-1(3)4;2-1-3;;/h4-7,10H,8-9H2,1-3H3,(H,18,21)(H,19,20);1-4,7H,5-6H2,(H,13,14);1H;1H2;2*1H4
InChIKeySKPCKVOFABINGQ-UHFFFAOYSA-N
MW1267.13 g/mol
LogP12.01
Rot. Bonds8

About tert-butyl N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]carbamate;2-(4-chlorophenyl)-5-(2-nitroethyl)-1H-imidazole;diiodomethane;iodoform;methane

tert-butyl N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]carbamate;2-(4-chlorophenyl)-5-(2-nitroethyl)-1H-imidazole;diiodomethane;iodoform;methane (PubChem CID 163964642) has the molecular formula C31H41Cl2I5N6O4 and a molecular weight of 1267.13 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]carbamate;2-(4-chlorophenyl)-5-(2-nitroethyl)-1H-imidazole;diiodomethane;iodoform;methane.

Molecular Properties

Compound Nametert-butyl N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]carbamate;2-(4-chlorophenyl)-5-(2-nitroethyl)-1H-imidazole;diiodomethane;iodoform;methane
PubChem CID163964642
Molecular FormulaC31H41Cl2I5N6O4
Molecular Weight1267.13 g/mol
Exact Mass1265.78
IUPAC Nametert-butyl N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]carbamate;2-(4-chlorophenyl)-5-(2-nitroethyl)-1H-imidazole;diiodomethane;iodoform;methane
SMILESC.C.CC(C)(C)OC(=O)NCCc1cnc(-c2ccc(Cl)cc2)[nH]1.IC(I)I.ICI.O=[N+]([O-])CCc1cnc(-c2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C16H20ClN3O2.C11H10ClN3O2.CHI3.CH2I2.2CH4/c1-16(2,3)22-15(21)18-9-8-13-10-19-14(20-13)11-4-6-12(17)7-5-11;12-9-3-1-8(2-4-9)11-13-7-10(14-11)5-6-15(16)17;2-1(3)4;2-1-3;;/h4-7,10H,8-9H2,1-3H3,(H,18,21)(H,19,20);1-4,7H,5-6H2,(H,13,14);1H;1H2;2*1H4
InChIKeySKPCKVOFABINGQ-UHFFFAOYSA-N
XLogP12.01
TPSA138.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001267.13
LogP ≤ 512.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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

tert-butyl N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]carbamate;N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]-4-fluorobenzamide;iodoform;methane
CID 163647784
tert-butyl N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]carbamate;N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]hexanamide;iodoform;methane
CID 163427562
tert-butyl N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]carbamate;N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]-4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxamide;iodoform;methane
CID 163631652
tert-butyl N-[2-(2-butyl-1H-imidazol-5-yl)ethyl]carbamate
CID 22414662
tert-butyl N-[2-[2-(trifluoromethyl)-1H-imidazol-5-yl]ethyl]carbamate
CID 546504
(E)-N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]-3-(4-fluorophenyl)prop-2-enamide
CID 166721195
tert-butyl N-[2-[2-(5-fluoro-2-methoxyphenyl)-1H-imidazol-5-yl]ethyl]carbamate
CID 101450134
tert-butyl N-[2-[2-(4-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate
CID 108864604
2-(4-chlorophenyl)-5-ethyl-1H-imidazole
CID 90782156
tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate
CID 52904827
tert-butyl N-(2-hydroxyethyl)carbamate;1-chloro-4-methylbenzene
CID 145267915
tert-butyl N-[2-[5-(3,5-dimethylphenyl)-1H-imidazol-2-yl]ethyl]carbamate
CID 102970592

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]carbamate;2-(4-chlorophenyl)-5-(2-nitroethyl)-1H-imidazole;diiodomethane;iodoform;methane?
The IUPAC name of tert-butyl N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]carbamate;2-(4-chlorophenyl)-5-(2-nitroethyl)-1H-imidazole;diiodomethane;iodoform;methane (CID 163964642) is tert-butyl N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]carbamate;2-(4-chlorophenyl)-5-(2-nitroethyl)-1H-imidazole;diiodomethane;iodoform;methane.
What is the SMILES notation for tert-butyl N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]carbamate;2-(4-chlorophenyl)-5-(2-nitroethyl)-1H-imidazole;diiodomethane;iodoform;methane?
The canonical SMILES for tert-butyl N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]carbamate;2-(4-chlorophenyl)-5-(2-nitroethyl)-1H-imidazole;diiodomethane;iodoform;methane is C.C.CC(C)(C)OC(=O)NCCc1cnc(-c2ccc(Cl)cc2)[nH]1.IC(I)I.ICI.O=[N+]([O-])CCc1cnc(-c2ccc(Cl)cc2)[nH]1.
What is the InChIKey of tert-butyl N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]carbamate;2-(4-chlorophenyl)-5-(2-nitroethyl)-1H-imidazole;diiodomethane;iodoform;methane?
The InChIKey is SKPCKVOFABINGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O2.C11H10ClN3O2.CHI3.CH2I2.2CH4/c1-16(2,3)22-15(21)18-9-8-13-10-19-14(20-13)11-4-6-12(17)7-5-11;12-9-3-1-8(2-4-9)11-13-7-10(14-11)5-6-15(16)17;2-1(3)4;2-1-3;;/h4-7,10H,8-9H2,1-3H3,(H,18,21)(H,19,20);1-4,7H,5-6H2,(H,13,14);1H;1H2;2*1H4.
What are the key properties of tert-butyl N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]carbamate;2-(4-chlorophenyl)-5-(2-nitroethyl)-1H-imidazole;diiodomethane;iodoform;methane?
tert-butyl N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]carbamate;2-(4-chlorophenyl)-5-(2-nitroethyl)-1H-imidazole;diiodomethane;iodoform;methane has a molecular weight of 1267.13 g/mol, XLogP of 12.01, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]carbamate;2-(4-chlorophenyl)-5-(2-nitroethyl)-1H-imidazole;diiodomethane;iodoform;methane is sourced from PubChem (CID 163964642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).