propan-2-yl N-(4-imidazol-1-ylbutyl)carbamate

C11H19N3O2 — CID 116655262

IUPACpropan-2-yl N-(4-imidazol-1-ylbutyl)carbamate
SMILESCC(C)OC(=O)NCCCCn1ccnc1
InChIInChI=1S/C11H19N3O2/c1-10(2)16-11(15)13-5-3-4-7-14-8-6-12-9-14/h6,8-10H,3-5,7H2,1-2H3,(H,13,15)
InChIKeyIEVVCLZHOIOBML-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.80
Rot. Bonds6

About propan-2-yl N-(4-imidazol-1-ylbutyl)carbamate

propan-2-yl N-(4-imidazol-1-ylbutyl)carbamate (PubChem CID 116655262) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is propan-2-yl N-(4-imidazol-1-ylbutyl)carbamate.

Molecular Properties

Compound Namepropan-2-yl N-(4-imidazol-1-ylbutyl)carbamate
PubChem CID116655262
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Namepropan-2-yl N-(4-imidazol-1-ylbutyl)carbamate
SMILESCC(C)OC(=O)NCCCCn1ccnc1
InChIInChI=1S/C11H19N3O2/c1-10(2)16-11(15)13-5-3-4-7-14-8-6-12-9-14/h6,8-10H,3-5,7H2,1-2H3,(H,13,15)
InChIKeyIEVVCLZHOIOBML-UHFFFAOYSA-N
XLogP1.80
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.80
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

propan-2-yl N-(2-imidazol-1-ylethyl)carbamate
CID 116654702
2-bromo-N-(4-imidazol-1-ylbutyl)propanamide
CID 107905070
N-(5-imidazol-1-ylpentyl)-3-methylbutanamide
CID 110442138
N-(4-imidazol-1-ylbutyl)-2-methyl-3-(methylamino)propanamide
CID 79201805
1-(4-imidazol-1-ylbutyl)-3-methylurea
CID 115589253
2-(azetidin-3-yl)-N-(4-imidazol-1-ylbutyl)propanamide
CID 116677559
5-amino-N-(4-imidazol-1-ylbutyl)-2-methylpentanamide
CID 104684937
2-chloro-N-(4-imidazol-1-ylbutyl)acetamide;hydrochloride
CID 146083026
N-(4-imidazol-1-ylbutyl)but-2-enamide
CID 78968417
3-imidazol-1-ylpropylurea
CID 22179621
N-(4-hydroxypentyl)-3-imidazol-1-ylpropanamide
CID 107299783
N-butyl-N'-(3-imidazol-1-ylpropyl)oxamide
CID 565508

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-(4-imidazol-1-ylbutyl)carbamate?
The IUPAC name of propan-2-yl N-(4-imidazol-1-ylbutyl)carbamate (CID 116655262) is propan-2-yl N-(4-imidazol-1-ylbutyl)carbamate.
What is the SMILES notation for propan-2-yl N-(4-imidazol-1-ylbutyl)carbamate?
The canonical SMILES for propan-2-yl N-(4-imidazol-1-ylbutyl)carbamate is CC(C)OC(=O)NCCCCn1ccnc1.
What is the InChIKey of propan-2-yl N-(4-imidazol-1-ylbutyl)carbamate?
The InChIKey is IEVVCLZHOIOBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-10(2)16-11(15)13-5-3-4-7-14-8-6-12-9-14/h6,8-10H,3-5,7H2,1-2H3,(H,13,15).
What are the key properties of propan-2-yl N-(4-imidazol-1-ylbutyl)carbamate?
propan-2-yl N-(4-imidazol-1-ylbutyl)carbamate has a molecular weight of 225.29 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-(4-imidazol-1-ylbutyl)carbamate is sourced from PubChem (CID 116655262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).