tert-butyl N-[2-(3-pentylimidazol-4-yl)propan-2-yl]carbamate

C16H29N3O2 — CID 114702676

IUPACtert-butyl N-[2-(3-pentylimidazol-4-yl)propan-2-yl]carbamate
SMILESCCCCCn1cncc1C(C)(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H29N3O2/c1-7-8-9-10-19-12-17-11-13(19)16(5,6)18-14(20)21-15(2,3)4/h11-12H,7-10H2,1-6H3,(H,18,20)
InChIKeyAEDBBHQJBRZPSN-UHFFFAOYSA-N
MW295.43 g/mol
LogP3.83
Rot. Bonds6

About tert-butyl N-[2-(3-pentylimidazol-4-yl)propan-2-yl]carbamate

tert-butyl N-[2-(3-pentylimidazol-4-yl)propan-2-yl]carbamate (PubChem CID 114702676) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is tert-butyl N-[2-(3-pentylimidazol-4-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3-pentylimidazol-4-yl)propan-2-yl]carbamate
PubChem CID114702676
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC Nametert-butyl N-[2-(3-pentylimidazol-4-yl)propan-2-yl]carbamate
SMILESCCCCCn1cncc1C(C)(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H29N3O2/c1-7-8-9-10-19-12-17-11-13(19)16(5,6)18-14(20)21-15(2,3)4/h11-12H,7-10H2,1-6H3,(H,18,20)
InChIKeyAEDBBHQJBRZPSN-UHFFFAOYSA-N
XLogP3.83
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[3-(2,2-difluoroethyl)imidazol-4-yl]propan-2-yl]carbamate
CID 114706880
tert-butyl N-[2-(3-methylimidazol-4-yl)propan-2-yl]carbamate
CID 114703715
tert-butyl N-[(1R)-1-(3-butylimidazol-4-yl)ethyl]carbamate
CID 114986110
tert-butyl N-[(1S)-1-[3-(3-butoxypropyl)imidazol-4-yl]ethyl]carbamate
CID 104943758
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-propylimidazol-4-yl)propanoic acid
CID 66135618
tert-butyl N-[[3-(3-aminopropyl)imidazol-4-yl]methyl]carbamate
CID 114704399
tert-butyl N-[1-[3-(3-aminopropyl)imidazol-4-yl]ethyl]carbamate
CID 114704397
tert-butyl N-[1-[3-(4-methoxybutyl)imidazol-4-yl]ethyl]carbamate
CID 114704717
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-propylimidazol-4-yl)propanoic acid
CID 66132929
tert-butyl N-[2-[2-(2-hydroxyethyl)pyrazol-3-yl]propan-2-yl]carbamate
CID 166542901
N-tert-butyl-3-[5-[2-(methylamino)propan-2-yl]imidazol-1-yl]propanamide
CID 114708418
tert-butyl N-[[3-(3-methylsulfonylpropyl)imidazol-4-yl]methyl]carbamate
CID 114704630

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3-pentylimidazol-4-yl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-(3-pentylimidazol-4-yl)propan-2-yl]carbamate (CID 114702676) is tert-butyl N-[2-(3-pentylimidazol-4-yl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3-pentylimidazol-4-yl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3-pentylimidazol-4-yl)propan-2-yl]carbamate is CCCCCn1cncc1C(C)(C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(3-pentylimidazol-4-yl)propan-2-yl]carbamate?
The InChIKey is AEDBBHQJBRZPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2/c1-7-8-9-10-19-12-17-11-13(19)16(5,6)18-14(20)21-15(2,3)4/h11-12H,7-10H2,1-6H3,(H,18,20).
What are the key properties of tert-butyl N-[2-(3-pentylimidazol-4-yl)propan-2-yl]carbamate?
tert-butyl N-[2-(3-pentylimidazol-4-yl)propan-2-yl]carbamate has a molecular weight of 295.43 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3-pentylimidazol-4-yl)propan-2-yl]carbamate is sourced from PubChem (CID 114702676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).