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

C35H47Cl2I3N6O3 — CID 163427562

IUPACtert-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
SMILESC.CC(C)(C)OC(=O)NCCc1cnc(-c2ccc(Cl)cc2)[nH]1.CCCCCC(=O)NCCc1cnc(-c2ccc(Cl)cc2)[nH]1.IC(I)I
InChIInChI=1S/C17H22ClN3O.C16H20ClN3O2.CHI3.CH4/c1-2-3-4-5-16(22)19-11-10-15-12-20-17(21-15)13-6-8-14(18)9-7-13;1-16(2,3)22-15(21)18-9-8-13-10-19-14(20-13)11-4-6-12(17)7-5-11;2-1(3)4;/h6-9,12H,2-5,10-11H2,1H3,(H,19,22)(H,20,21);4-7,10H,8-9H2,1-3H3,(H,18,21)(H,19,20);1H;1H4
InChIKeyANVIFKUJPOPLKB-UHFFFAOYSA-N
MW1051.42 g/mol
LogP10.98
Rot. Bonds12

About 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

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 (PubChem CID 163427562) has the molecular formula C35H47Cl2I3N6O3 and a molecular weight of 1051.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID163427562
Molecular FormulaC35H47Cl2I3N6O3
Molecular Weight1051.42 g/mol
Exact Mass1050.02
IUPAC Nametert-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
SMILESC.CC(C)(C)OC(=O)NCCc1cnc(-c2ccc(Cl)cc2)[nH]1.CCCCCC(=O)NCCc1cnc(-c2ccc(Cl)cc2)[nH]1.IC(I)I
InChIInChI=1S/C17H22ClN3O.C16H20ClN3O2.CHI3.CH4/c1-2-3-4-5-16(22)19-11-10-15-12-20-17(21-15)13-6-8-14(18)9-7-13;1-16(2,3)22-15(21)18-9-8-13-10-19-14(20-13)11-4-6-12(17)7-5-11;2-1(3)4;/h6-9,12H,2-5,10-11H2,1H3,(H,19,22)(H,20,21);4-7,10H,8-9H2,1-3H3,(H,18,21)(H,19,20);1H;1H4
InChIKeyANVIFKUJPOPLKB-UHFFFAOYSA-N
XLogP10.98
TPSA124.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001051.42
LogP ≤ 510.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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;2-(4-chlorophenyl)-5-(2-nitroethyl)-1H-imidazole;diiodomethane;iodoform;methane
CID 163964642
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-[4-[2-(4-chlorophenyl)ethylamino]-4-oxobutyl]carbamate
CID 9211021
tert-butyl N-[4-(hexadecanoylamino)butyl]carbamate
CID 54129865
(E)-N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]-3-(4-fluorophenyl)prop-2-enamide
CID 166721195
tert-butyl N-[2-[2-(trifluoromethyl)-1H-imidazol-5-yl]ethyl]carbamate
CID 546504
tert-butyl N-[3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxopropyl]carbamate
CID 10588966
tert-butyl N-[2-[2-(5-fluoro-2-methoxyphenyl)-1H-imidazol-5-yl]ethyl]carbamate
CID 101450134
N-[2-(1H-imidazol-5-yl)ethyl]hexadecanamide
CID 171117218
tert-butyl N-[3-(2,4-dichlorophenyl)propyl]carbamate
CID 91048195

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC(C)(C)OC(=O)NCCc1cnc(-c2ccc(Cl)cc2)[nH]1.CCCCCC(=O)NCCc1cnc(-c2ccc(Cl)cc2)[nH]1.IC(I)I.
What is the InChIKey of 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?
The InChIKey is ANVIFKUJPOPLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O.C16H20ClN3O2.CHI3.CH4/c1-2-3-4-5-16(22)19-11-10-15-12-20-17(21-15)13-6-8-14(18)9-7-13;1-16(2,3)22-15(21)18-9-8-13-10-19-14(20-13)11-4-6-12(17)7-5-11;2-1(3)4;/h6-9,12H,2-5,10-11H2,1H3,(H,19,22)(H,20,21);4-7,10H,8-9H2,1-3H3,(H,18,21)(H,19,20);1H;1H4.
What are the key properties of 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?
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 has a molecular weight of 1051.42 g/mol, XLogP of 10.98, 12 rotatable bonds, 4 hydrogen bond donors, and 5 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;N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]hexanamide;iodoform;methane is sourced from PubChem (CID 163427562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).