tert-butyl N-[4-[3,5-dichloro-2-(imidazol-1-ylmethyl)phenoxy]butyl]carbamate

C19H25Cl2N3O3 — CID 175291356

IUPACtert-butyl N-[4-[3,5-dichloro-2-(imidazol-1-ylmethyl)phenoxy]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCOc1cc(Cl)cc(Cl)c1Cn1ccnc1
InChIInChI=1S/C19H25Cl2N3O3/c1-19(2,3)27-18(25)23-6-4-5-9-26-17-11-14(20)10-16(21)15(17)12-24-8-7-22-13-24/h7-8,10-11,13H,4-6,9,12H2,1-3H3,(H,23,25)
InChIKeyDMNKLZPSHOWBJR-UHFFFAOYSA-N
MW414.33 g/mol
LogP4.92
Rot. Bonds8

About tert-butyl N-[4-[3,5-dichloro-2-(imidazol-1-ylmethyl)phenoxy]butyl]carbamate

tert-butyl N-[4-[3,5-dichloro-2-(imidazol-1-ylmethyl)phenoxy]butyl]carbamate (PubChem CID 175291356) has the molecular formula C19H25Cl2N3O3 and a molecular weight of 414.33 g/mol. Its IUPAC name is tert-butyl N-[4-[3,5-dichloro-2-(imidazol-1-ylmethyl)phenoxy]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3,5-dichloro-2-(imidazol-1-ylmethyl)phenoxy]butyl]carbamate
PubChem CID175291356
Molecular FormulaC19H25Cl2N3O3
Molecular Weight414.33 g/mol
Exact Mass413.13
IUPAC Nametert-butyl N-[4-[3,5-dichloro-2-(imidazol-1-ylmethyl)phenoxy]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCOc1cc(Cl)cc(Cl)c1Cn1ccnc1
InChIInChI=1S/C19H25Cl2N3O3/c1-19(2,3)27-18(25)23-6-4-5-9-26-17-11-14(20)10-16(21)15(17)12-24-8-7-22-13-24/h7-8,10-11,13H,4-6,9,12H2,1-3H3,(H,23,25)
InChIKeyDMNKLZPSHOWBJR-UHFFFAOYSA-N
XLogP4.92
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.33
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)amino]propyl]carbamate
CID 103821872
4-(2,4-dichlorophenoxy)-N-(3-imidazol-1-ylpropyl)butanamide
CID 2842888
tert-butyl N-[3-(4-chloro-2-iodophenoxy)propyl]carbamate
CID 164607116
tert-butyl N-[3-[[ethylamino-(2-imidazol-1-ylethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111886454
tert-butyl N-[2-(5-chloro-2-iodophenoxy)ethyl]carbamate
CID 175686847
tert-butyl N-[4-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]phenyl]carbamate
CID 39977884
tert-butyl N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]carbamate
CID 115697235
tert-butyl N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)carbamate
CID 65142849
tert-butyl N-[3-(2,4-dichlorophenyl)propyl]carbamate
CID 91048195
1-(3-imidazol-1-ylpropyl)-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
CID 109464333
tert-butyl N-[2-[3-(2-chlorophenoxy)propylcarbamoylamino]ethyl]carbamate
CID 108883686
tert-butyl N-[4-(2-imidazol-1-ylethylcarbamoylamino)phenyl]carbamate
CID 56827057

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3,5-dichloro-2-(imidazol-1-ylmethyl)phenoxy]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[3,5-dichloro-2-(imidazol-1-ylmethyl)phenoxy]butyl]carbamate (CID 175291356) is tert-butyl N-[4-[3,5-dichloro-2-(imidazol-1-ylmethyl)phenoxy]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[3,5-dichloro-2-(imidazol-1-ylmethyl)phenoxy]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[3,5-dichloro-2-(imidazol-1-ylmethyl)phenoxy]butyl]carbamate is CC(C)(C)OC(=O)NCCCCOc1cc(Cl)cc(Cl)c1Cn1ccnc1.
What is the InChIKey of tert-butyl N-[4-[3,5-dichloro-2-(imidazol-1-ylmethyl)phenoxy]butyl]carbamate?
The InChIKey is DMNKLZPSHOWBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25Cl2N3O3/c1-19(2,3)27-18(25)23-6-4-5-9-26-17-11-14(20)10-16(21)15(17)12-24-8-7-22-13-24/h7-8,10-11,13H,4-6,9,12H2,1-3H3,(H,23,25).
What are the key properties of tert-butyl N-[4-[3,5-dichloro-2-(imidazol-1-ylmethyl)phenoxy]butyl]carbamate?
tert-butyl N-[4-[3,5-dichloro-2-(imidazol-1-ylmethyl)phenoxy]butyl]carbamate has a molecular weight of 414.33 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3,5-dichloro-2-(imidazol-1-ylmethyl)phenoxy]butyl]carbamate is sourced from PubChem (CID 175291356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).