tert-butyl N-[4-(4,5-diiodo-2,3-dihydro-1H-imidazol-2-yl)butyl]carbamate

C12H21I2N3O2 — CID 163859950

IUPACtert-butyl N-[4-(4,5-diiodo-2,3-dihydro-1H-imidazol-2-yl)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCC1NC(I)=C(I)N1
InChIInChI=1S/C12H21I2N3O2/c1-12(2,3)19-11(18)15-7-5-4-6-8-16-9(13)10(14)17-8/h8,16-17H,4-7H2,1-3H3,(H,15,18)
InChIKeyPBPPLBSJNGAZLH-UHFFFAOYSA-N
MW493.13 g/mol
LogP3.20
Rot. Bonds5

About tert-butyl N-[4-(4,5-diiodo-2,3-dihydro-1H-imidazol-2-yl)butyl]carbamate

tert-butyl N-[4-(4,5-diiodo-2,3-dihydro-1H-imidazol-2-yl)butyl]carbamate (PubChem CID 163859950) has the molecular formula C12H21I2N3O2 and a molecular weight of 493.13 g/mol. Its IUPAC name is tert-butyl N-[4-(4,5-diiodo-2,3-dihydro-1H-imidazol-2-yl)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(4,5-diiodo-2,3-dihydro-1H-imidazol-2-yl)butyl]carbamate
PubChem CID163859950
Molecular FormulaC12H21I2N3O2
Molecular Weight493.13 g/mol
Exact Mass492.97
IUPAC Nametert-butyl N-[4-(4,5-diiodo-2,3-dihydro-1H-imidazol-2-yl)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCC1NC(I)=C(I)N1
InChIInChI=1S/C12H21I2N3O2/c1-12(2,3)19-11(18)15-7-5-4-6-8-16-9(13)10(14)17-8/h8,16-17H,4-7H2,1-3H3,(H,15,18)
InChIKeyPBPPLBSJNGAZLH-UHFFFAOYSA-N
XLogP3.20
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.13
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-[4-(2-iodoethoxy)butyl]carbamate
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tert-butyl N-[5-(methylamino)pentyl]carbamate
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tert-butyl N-pentylcarbamate;bis(pentane)
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tert-butyl N-[4-(hydroxymethoxy)butyl]carbamate
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6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexanoic acid
CID 91098300
tert-butyl N-(4-methylsulfinylbutyl)carbamate
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tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463
tert-butyl N-[4-(cyclobutylamino)butyl]carbamate
CID 130986034
iodomethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 18629472
5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylazanium
CID 7019265

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4,5-diiodo-2,3-dihydro-1H-imidazol-2-yl)butyl]carbamate?
The IUPAC name of tert-butyl N-[4-(4,5-diiodo-2,3-dihydro-1H-imidazol-2-yl)butyl]carbamate (CID 163859950) is tert-butyl N-[4-(4,5-diiodo-2,3-dihydro-1H-imidazol-2-yl)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(4,5-diiodo-2,3-dihydro-1H-imidazol-2-yl)butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(4,5-diiodo-2,3-dihydro-1H-imidazol-2-yl)butyl]carbamate is CC(C)(C)OC(=O)NCCCCC1NC(I)=C(I)N1.
What is the InChIKey of tert-butyl N-[4-(4,5-diiodo-2,3-dihydro-1H-imidazol-2-yl)butyl]carbamate?
The InChIKey is PBPPLBSJNGAZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21I2N3O2/c1-12(2,3)19-11(18)15-7-5-4-6-8-16-9(13)10(14)17-8/h8,16-17H,4-7H2,1-3H3,(H,15,18).
What are the key properties of tert-butyl N-[4-(4,5-diiodo-2,3-dihydro-1H-imidazol-2-yl)butyl]carbamate?
tert-butyl N-[4-(4,5-diiodo-2,3-dihydro-1H-imidazol-2-yl)butyl]carbamate has a molecular weight of 493.13 g/mol, XLogP of 3.20, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(4,5-diiodo-2,3-dihydro-1H-imidazol-2-yl)butyl]carbamate is sourced from PubChem (CID 163859950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).