3-methylpentan-2-yl N-(3-imidazol-1-ylpropyl)carbamate

C13H23N3O2 — CID 127045621

IUPAC3-methylpentan-2-yl N-(3-imidazol-1-ylpropyl)carbamate
SMILESCCC(C)C(C)OC(=O)NCCCn1ccnc1
InChIInChI=1S/C13H23N3O2/c1-4-11(2)12(3)18-13(17)15-6-5-8-16-9-7-14-10-16/h7,9-12H,4-6,8H2,1-3H3,(H,15,17)
InChIKeyLNIYBDMNFKOCBA-UHFFFAOYSA-N
MW253.35 g/mol
LogP2.43
Rot. Bonds7

About 3-methylpentan-2-yl N-(3-imidazol-1-ylpropyl)carbamate

3-methylpentan-2-yl N-(3-imidazol-1-ylpropyl)carbamate (PubChem CID 127045621) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 3-methylpentan-2-yl N-(3-imidazol-1-ylpropyl)carbamate.

Molecular Properties

Compound Name3-methylpentan-2-yl N-(3-imidazol-1-ylpropyl)carbamate
PubChem CID127045621
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name3-methylpentan-2-yl N-(3-imidazol-1-ylpropyl)carbamate
SMILESCCC(C)C(C)OC(=O)NCCCn1ccnc1
InChIInChI=1S/C13H23N3O2/c1-4-11(2)12(3)18-13(17)15-6-5-8-16-9-7-14-10-16/h7,9-12H,4-6,8H2,1-3H3,(H,15,17)
InChIKeyLNIYBDMNFKOCBA-UHFFFAOYSA-N
XLogP2.43
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.43
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

2-(1,3-dimethyl-1H-imidazol-3-ium-2-yl)ethyl methylcarbamate
CID 15945729
2-(1-methyl-1H-imidazol-2-yl)ethyl methylcarbamate
CID 852443
2-propylpentyl N-(3-imidazol-1-ylpropyl)carbamate
CID 127043142
2,4,4-trimethylpentyl N-(3-imidazol-1-ylpropyl)carbamate
CID 127043651
(3-methyl-2-propylpentyl) N-(3-imidazol-1-ylpropyl)carbamate
CID 127044286
2,2-dimethylpropyl N-(3-imidazol-1-ylpropyl)carbamate
CID 127044791
2-ethylbutyl N-(3-imidazol-1-ylpropyl)carbamate
CID 127045617
3,3-dimethylbutyl N-(3-imidazol-1-ylpropyl)carbamate
CID 127045618
2-ethylhexyl N-(3-imidazol-1-ylpropyl)carbamate
CID 127045619
hexan-3-yl N-(3-imidazol-1-ylpropyl)carbamate
CID 127045622
tert-butyl N-[2-(2-methylimidazol-1-yl)ethyl]carbamate
CID 75446422
tert-butyl N-[2-amino-1-(1-methyl-1H-imidazol-2-yl)ethyl]carbamate
CID 130760837

Frequently Asked Questions

What is the IUPAC name of 3-methylpentan-2-yl N-(3-imidazol-1-ylpropyl)carbamate?
The IUPAC name of 3-methylpentan-2-yl N-(3-imidazol-1-ylpropyl)carbamate (CID 127045621) is 3-methylpentan-2-yl N-(3-imidazol-1-ylpropyl)carbamate.
What is the SMILES notation for 3-methylpentan-2-yl N-(3-imidazol-1-ylpropyl)carbamate?
The canonical SMILES for 3-methylpentan-2-yl N-(3-imidazol-1-ylpropyl)carbamate is CCC(C)C(C)OC(=O)NCCCn1ccnc1.
What is the InChIKey of 3-methylpentan-2-yl N-(3-imidazol-1-ylpropyl)carbamate?
The InChIKey is LNIYBDMNFKOCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-4-11(2)12(3)18-13(17)15-6-5-8-16-9-7-14-10-16/h7,9-12H,4-6,8H2,1-3H3,(H,15,17).
What are the key properties of 3-methylpentan-2-yl N-(3-imidazol-1-ylpropyl)carbamate?
3-methylpentan-2-yl N-(3-imidazol-1-ylpropyl)carbamate has a molecular weight of 253.35 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpentan-2-yl N-(3-imidazol-1-ylpropyl)carbamate is sourced from PubChem (CID 127045621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).