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

C17H31N3O3 — CID 104943758

IUPACtert-butyl N-[(1S)-1-[3-(3-butoxypropyl)imidazol-4-yl]ethyl]carbamate
SMILESCCCCOCCCn1cncc1[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H31N3O3/c1-6-7-10-22-11-8-9-20-13-18-12-15(20)14(2)19-16(21)23-17(3,4)5/h12-14H,6-11H2,1-5H3,(H,19,21)/t14-/m0/s1
InChIKeyHVDFLMMFWQWSPB-AWEZNQCLSA-N
MW325.45 g/mol
LogP3.68
Rot. Bonds9

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

tert-butyl N-[(1S)-1-[3-(3-butoxypropyl)imidazol-4-yl]ethyl]carbamate (PubChem CID 104943758) has the molecular formula C17H31N3O3 and a molecular weight of 325.45 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[3-(3-butoxypropyl)imidazol-4-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[3-(3-butoxypropyl)imidazol-4-yl]ethyl]carbamate
PubChem CID104943758
Molecular FormulaC17H31N3O3
Molecular Weight325.45 g/mol
Exact Mass325.24
IUPAC Nametert-butyl N-[(1S)-1-[3-(3-butoxypropyl)imidazol-4-yl]ethyl]carbamate
SMILESCCCCOCCCn1cncc1[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H31N3O3/c1-6-7-10-22-11-8-9-20-13-18-12-15(20)14(2)19-16(21)23-17(3,4)5/h12-14H,6-11H2,1-5H3,(H,19,21)/t14-/m0/s1
InChIKeyHVDFLMMFWQWSPB-AWEZNQCLSA-N
XLogP3.68
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.68
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-(4-methoxybutyl)imidazol-4-yl]ethyl]carbamate
CID 114704717
tert-butyl N-[1-[3-(3-aminopropyl)imidazol-4-yl]ethyl]carbamate
CID 114704397
tert-butyl N-[(1R)-1-(3-ethylimidazol-4-yl)ethyl]carbamate
CID 114986134
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
methyl 3-[5-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazol-1-yl]propanoate
CID 114986247
tert-butyl N-[(1R)-1-[3-(2,2-dimethylpropyl)imidazol-4-yl]ethyl]carbamate
CID 114986245
tert-butyl N-[(1S)-1-[3-[2-[ethyl(methyl)amino]ethyl]imidazol-4-yl]ethyl]carbamate
CID 114986278
tert-butyl N-[(1S)-1-[3-[3-oxo-3-(propan-2-ylamino)propyl]imidazol-4-yl]ethyl]carbamate
CID 104943645
tert-butyl N-[(1S)-1-[3-(2,3-dimethylbutyl)imidazol-4-yl]ethyl]carbamate
CID 114986323
tert-butyl N-[1-(3-prop-2-ynylimidazol-4-yl)ethyl]carbamate
CID 114704246

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[3-(3-butoxypropyl)imidazol-4-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[3-(3-butoxypropyl)imidazol-4-yl]ethyl]carbamate (CID 104943758) is tert-butyl N-[(1S)-1-[3-(3-butoxypropyl)imidazol-4-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[3-(3-butoxypropyl)imidazol-4-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[3-(3-butoxypropyl)imidazol-4-yl]ethyl]carbamate is CCCCOCCCn1cncc1[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1S)-1-[3-(3-butoxypropyl)imidazol-4-yl]ethyl]carbamate?
The InChIKey is HVDFLMMFWQWSPB-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H31N3O3/c1-6-7-10-22-11-8-9-20-13-18-12-15(20)14(2)19-16(21)23-17(3,4)5/h12-14H,6-11H2,1-5H3,(H,19,21)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[3-(3-butoxypropyl)imidazol-4-yl]ethyl]carbamate?
tert-butyl N-[(1S)-1-[3-(3-butoxypropyl)imidazol-4-yl]ethyl]carbamate has a molecular weight of 325.45 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[3-(3-butoxypropyl)imidazol-4-yl]ethyl]carbamate is sourced from PubChem (CID 104943758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).