3-(1H-imidazol-5-yl)propyl N-(2-ethylhexyl)carbamate

C15H27N3O2 — CID 10715823

IUPAC3-(1H-imidazol-5-yl)propyl N-(2-ethylhexyl)carbamate
SMILESCCCCC(CC)CNC(=O)OCCCc1cnc[nH]1
InChIInChI=1S/C15H27N3O2/c1-3-5-7-13(4-2)10-17-15(19)20-9-6-8-14-11-16-12-18-14/h11-13H,3-10H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyLCRAAWGCGKXFMG-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.28
Rot. Bonds10

About 3-(1H-imidazol-5-yl)propyl N-(2-ethylhexyl)carbamate

3-(1H-imidazol-5-yl)propyl N-(2-ethylhexyl)carbamate (PubChem CID 10715823) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)propyl N-(2-ethylhexyl)carbamate.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)propyl N-(2-ethylhexyl)carbamate
PubChem CID10715823
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC Name3-(1H-imidazol-5-yl)propyl N-(2-ethylhexyl)carbamate
SMILESCCCCC(CC)CNC(=O)OCCCc1cnc[nH]1
InChIInChI=1S/C15H27N3O2/c1-3-5-7-13(4-2)10-17-15(19)20-9-6-8-14-11-16-12-18-14/h11-13H,3-10H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyLCRAAWGCGKXFMG-UHFFFAOYSA-N
XLogP3.28
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Fub 465
CID 9989449
(R)-3-(1H-imidazol-4-yl)propyl sec-butylcarbamate
CID 10680721
(S)-3-(1H-imidazol-4-yl)propyl sec-butylcarbamate
CID 10489384
Cyclohexylmethyl N-[(1R,2R)-2-(3H-imidazol-4-yl)cyclopropyl]carbamate
CID 9860053
Dicyclopropylmethyl-carbamic acid 3-(1H-imidazol-4-yl)-propyl ester;C2H2O4
CID 10978306
3-(1H-imidazol-5-yl)propyl N-(2-methylpentyl)carbamate
CID 10515050
(R)-3-(1H-imidazol-4-yl)propyl heptan-2-ylcarbamate
CID 10515993
(R)-3-(1H-imidazol-4-yl)propyl pentan-2-ylcarbamate
CID 10537958
Ethyl-carbamic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10679435
(S)-3-(1H-imidazol-4-yl)propyl 2-methylbutylcarbamate
CID 10776393
(R)-3-(1H-imidazol-4-yl)propyl hexan-2-ylcarbamate
CID 10777275
3-(1H-imidazol-5-yl)propyl N-heptan-2-ylcarbamate
CID 10015825

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)propyl N-(2-ethylhexyl)carbamate?
The IUPAC name of 3-(1H-imidazol-5-yl)propyl N-(2-ethylhexyl)carbamate (CID 10715823) is 3-(1H-imidazol-5-yl)propyl N-(2-ethylhexyl)carbamate.
What is the SMILES notation for 3-(1H-imidazol-5-yl)propyl N-(2-ethylhexyl)carbamate?
The canonical SMILES for 3-(1H-imidazol-5-yl)propyl N-(2-ethylhexyl)carbamate is CCCCC(CC)CNC(=O)OCCCc1cnc[nH]1.
What is the InChIKey of 3-(1H-imidazol-5-yl)propyl N-(2-ethylhexyl)carbamate?
The InChIKey is LCRAAWGCGKXFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2/c1-3-5-7-13(4-2)10-17-15(19)20-9-6-8-14-11-16-12-18-14/h11-13H,3-10H2,1-2H3,(H,16,18)(H,17,19).
What are the key properties of 3-(1H-imidazol-5-yl)propyl N-(2-ethylhexyl)carbamate?
3-(1H-imidazol-5-yl)propyl N-(2-ethylhexyl)carbamate has a molecular weight of 281.40 g/mol, XLogP of 3.28, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)propyl N-(2-ethylhexyl)carbamate is sourced from PubChem (CID 10715823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).