hexan-3-yl N-(3-imidazol-1-ylpropyl)carbamate

C13H23N3O2 — CID 127045622

IUPAChexan-3-yl N-(3-imidazol-1-ylpropyl)carbamate
SMILESCCCC(CC)OC(=O)NCCCn1ccnc1
InChIInChI=1S/C13H23N3O2/c1-3-6-12(4-2)18-13(17)15-7-5-9-16-10-8-14-11-16/h8,10-12H,3-7,9H2,1-2H3,(H,15,17)
InChIKeyUMZRWBUTHFUTDI-UHFFFAOYSA-N
MW253.35 g/mol
LogP2.58
Rot. Bonds8

About hexan-3-yl N-(3-imidazol-1-ylpropyl)carbamate

hexan-3-yl N-(3-imidazol-1-ylpropyl)carbamate (PubChem CID 127045622) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is hexan-3-yl N-(3-imidazol-1-ylpropyl)carbamate.

Molecular Properties

Compound Namehexan-3-yl N-(3-imidazol-1-ylpropyl)carbamate
PubChem CID127045622
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Namehexan-3-yl N-(3-imidazol-1-ylpropyl)carbamate
SMILESCCCC(CC)OC(=O)NCCCn1ccnc1
InChIInChI=1S/C13H23N3O2/c1-3-6-12(4-2)18-13(17)15-7-5-9-16-10-8-14-11-16/h8,10-12H,3-7,9H2,1-2H3,(H,15,17)
InChIKeyUMZRWBUTHFUTDI-UHFFFAOYSA-N
XLogP2.58
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.58
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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Frequently Asked Questions

What is the IUPAC name of hexan-3-yl N-(3-imidazol-1-ylpropyl)carbamate?
The IUPAC name of hexan-3-yl N-(3-imidazol-1-ylpropyl)carbamate (CID 127045622) is hexan-3-yl N-(3-imidazol-1-ylpropyl)carbamate.
What is the SMILES notation for hexan-3-yl N-(3-imidazol-1-ylpropyl)carbamate?
The canonical SMILES for hexan-3-yl N-(3-imidazol-1-ylpropyl)carbamate is CCCC(CC)OC(=O)NCCCn1ccnc1.
What is the InChIKey of hexan-3-yl N-(3-imidazol-1-ylpropyl)carbamate?
The InChIKey is UMZRWBUTHFUTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-3-6-12(4-2)18-13(17)15-7-5-9-16-10-8-14-11-16/h8,10-12H,3-7,9H2,1-2H3,(H,15,17).
What are the key properties of hexan-3-yl N-(3-imidazol-1-ylpropyl)carbamate?
hexan-3-yl N-(3-imidazol-1-ylpropyl)carbamate has a molecular weight of 253.35 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-3-yl N-(3-imidazol-1-ylpropyl)carbamate is sourced from PubChem (CID 127045622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).