1-(3-benzyl-2-methyldecan-4-yl)imidazole

C21H32N2 — CID 69389402

IUPAC1-(3-benzyl-2-methyldecan-4-yl)imidazole
SMILESCCCCCCC(C(Cc1ccccc1)C(C)C)n1ccnc1
InChIInChI=1S/C21H32N2/c1-4-5-6-10-13-21(23-15-14-22-17-23)20(18(2)3)16-19-11-8-7-9-12-19/h7-9,11-12,14-15,17-18,20-21H,4-6,10,13,16H2,1-3H3
InChIKeySOKPFJWNFOBOLW-UHFFFAOYSA-N
MW312.50 g/mol
LogP5.91
Rot. Bonds10

About 1-(3-benzyl-2-methyldecan-4-yl)imidazole

1-(3-benzyl-2-methyldecan-4-yl)imidazole (PubChem CID 69389402) has the molecular formula C21H32N2 and a molecular weight of 312.50 g/mol. Its IUPAC name is 1-(3-benzyl-2-methyldecan-4-yl)imidazole.

Molecular Properties

Compound Name1-(3-benzyl-2-methyldecan-4-yl)imidazole
PubChem CID69389402
Molecular FormulaC21H32N2
Molecular Weight312.50 g/mol
Exact Mass312.26
IUPAC Name1-(3-benzyl-2-methyldecan-4-yl)imidazole
SMILESCCCCCCC(C(Cc1ccccc1)C(C)C)n1ccnc1
InChIInChI=1S/C21H32N2/c1-4-5-6-10-13-21(23-15-14-22-17-23)20(18(2)3)16-19-11-8-7-9-12-19/h7-9,11-12,14-15,17-18,20-21H,4-6,10,13,16H2,1-3H3
InChIKeySOKPFJWNFOBOLW-UHFFFAOYSA-N
XLogP5.91
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.50
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-benzyl-2-methylicosan-4-yl)imidazole
CID 69395203
1-(9-benzylhenicosan-8-yl)imidazole
CID 69391402
1-(10-benzyltricosan-9-yl)imidazole
CID 69392318
1-(7-benzylnonadecan-8-yl)imidazole
CID 69398246
1-(7-benzyltetracosan-8-yl)imidazole
CID 69388647
1-(11-benzyloctacosan-12-yl)imidazole
CID 69394236
1-(15-benzyltriacontan-14-yl)imidazole
CID 69389841
1-(14-benzyloctacosan-13-yl)imidazole
CID 69387304
1-(9-benzyltricosan-10-yl)imidazole
CID 69393233
1-(9-benzylheptadecan-8-yl)imidazole
CID 69390186
1-(10-benzylhexacosan-9-yl)imidazole
CID 69393202
1-(21-benzyltetracontan-20-yl)imidazole
CID 69390987

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzyl-2-methyldecan-4-yl)imidazole?
The IUPAC name of 1-(3-benzyl-2-methyldecan-4-yl)imidazole (CID 69389402) is 1-(3-benzyl-2-methyldecan-4-yl)imidazole.
What is the SMILES notation for 1-(3-benzyl-2-methyldecan-4-yl)imidazole?
The canonical SMILES for 1-(3-benzyl-2-methyldecan-4-yl)imidazole is CCCCCCC(C(Cc1ccccc1)C(C)C)n1ccnc1.
What is the InChIKey of 1-(3-benzyl-2-methyldecan-4-yl)imidazole?
The InChIKey is SOKPFJWNFOBOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2/c1-4-5-6-10-13-21(23-15-14-22-17-23)20(18(2)3)16-19-11-8-7-9-12-19/h7-9,11-12,14-15,17-18,20-21H,4-6,10,13,16H2,1-3H3.
What are the key properties of 1-(3-benzyl-2-methyldecan-4-yl)imidazole?
1-(3-benzyl-2-methyldecan-4-yl)imidazole has a molecular weight of 312.50 g/mol, XLogP of 5.91, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzyl-2-methyldecan-4-yl)imidazole is sourced from PubChem (CID 69389402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).