tert-butyl N-[1-[3-(4-methoxybutyl)imidazol-4-yl]ethyl]carbamate

C15H27N3O3 — CID 114704717

IUPACtert-butyl N-[1-[3-(4-methoxybutyl)imidazol-4-yl]ethyl]carbamate
SMILESCOCCCCn1cncc1C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H27N3O3/c1-12(17-14(19)21-15(2,3)4)13-10-16-11-18(13)8-6-7-9-20-5/h10-12H,6-9H2,1-5H3,(H,17,19)
InChIKeyBJXBPYILYQJFET-UHFFFAOYSA-N
MW297.40 g/mol
LogP2.90
Rot. Bonds7

About tert-butyl N-[1-[3-(4-methoxybutyl)imidazol-4-yl]ethyl]carbamate

tert-butyl N-[1-[3-(4-methoxybutyl)imidazol-4-yl]ethyl]carbamate (PubChem CID 114704717) has the molecular formula C15H27N3O3 and a molecular weight of 297.40 g/mol. Its IUPAC name is tert-butyl N-[1-[3-(4-methoxybutyl)imidazol-4-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-(4-methoxybutyl)imidazol-4-yl]ethyl]carbamate
PubChem CID114704717
Molecular FormulaC15H27N3O3
Molecular Weight297.40 g/mol
Exact Mass297.21
IUPAC Nametert-butyl N-[1-[3-(4-methoxybutyl)imidazol-4-yl]ethyl]carbamate
SMILESCOCCCCn1cncc1C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H27N3O3/c1-12(17-14(19)21-15(2,3)4)13-10-16-11-18(13)8-6-7-9-20-5/h10-12H,6-9H2,1-5H3,(H,17,19)
InChIKeyBJXBPYILYQJFET-UHFFFAOYSA-N
XLogP2.90
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.90
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-[(1R)-1-(3-butylimidazol-4-yl)ethyl]carbamate
CID 114986110
tert-butyl N-[1-[3-(3-aminopropyl)imidazol-4-yl]ethyl]carbamate
CID 114704397
methyl 3-[5-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazol-1-yl]propanoate
CID 114986247
tert-butyl N-[(1S)-1-[3-(3-butoxypropyl)imidazol-4-yl]ethyl]carbamate
CID 104943758
tert-butyl N-[1-[3-(3-methylbutyl)imidazol-4-yl]ethyl]carbamate
CID 114702803
tert-butyl N-[(1R)-1-[3-(3-methylbutyl)imidazol-4-yl]ethyl]carbamate
CID 114986113
tert-butyl N-[(1R)-1-(3-ethylimidazol-4-yl)ethyl]carbamate
CID 114986134
tert-butyl N-[(1R)-1-[3-(2,2-dimethylpropyl)imidazol-4-yl]ethyl]carbamate
CID 114986245
tert-butyl N-[(1S)-1-[3-[3-oxo-3-(propan-2-ylamino)propyl]imidazol-4-yl]ethyl]carbamate
CID 104943645
tert-butyl N-[1-(3-prop-2-ynylimidazol-4-yl)ethyl]carbamate
CID 114704246
tert-butyl N-[(1S)-1-[3-(2,3-dimethylbutyl)imidazol-4-yl]ethyl]carbamate
CID 114986323
tert-butyl N-[(1S)-1-[3-[2-[ethyl(methyl)amino]ethyl]imidazol-4-yl]ethyl]carbamate
CID 114986278

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-(4-methoxybutyl)imidazol-4-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-(4-methoxybutyl)imidazol-4-yl]ethyl]carbamate (CID 114704717) is tert-butyl N-[1-[3-(4-methoxybutyl)imidazol-4-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-(4-methoxybutyl)imidazol-4-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-(4-methoxybutyl)imidazol-4-yl]ethyl]carbamate is COCCCCn1cncc1C(C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[3-(4-methoxybutyl)imidazol-4-yl]ethyl]carbamate?
The InChIKey is BJXBPYILYQJFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O3/c1-12(17-14(19)21-15(2,3)4)13-10-16-11-18(13)8-6-7-9-20-5/h10-12H,6-9H2,1-5H3,(H,17,19).
What are the key properties of tert-butyl N-[1-[3-(4-methoxybutyl)imidazol-4-yl]ethyl]carbamate?
tert-butyl N-[1-[3-(4-methoxybutyl)imidazol-4-yl]ethyl]carbamate has a molecular weight of 297.40 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-(4-methoxybutyl)imidazol-4-yl]ethyl]carbamate is sourced from PubChem (CID 114704717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).