5-benzyl-2-cyclopentyl-3-prop-2-ynylimidazol-4-amine

C18H21N3 — CID 62222430

IUPAC5-benzyl-2-cyclopentyl-3-prop-2-ynylimidazol-4-amine
SMILESC#CCn1c(C2CCCC2)nc(Cc2ccccc2)c1N
InChIInChI=1S/C18H21N3/c1-2-12-21-17(19)16(13-14-8-4-3-5-9-14)20-18(21)15-10-6-7-11-15/h1,3-5,8-9,15H,6-7,10-13,19H2
InChIKeyBXYFHRKRLRUHCO-UHFFFAOYSA-N
MW279.39 g/mol
LogP3.35
Rot. Bonds4

About 5-benzyl-2-cyclopentyl-3-prop-2-ynylimidazol-4-amine

5-benzyl-2-cyclopentyl-3-prop-2-ynylimidazol-4-amine (PubChem CID 62222430) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is 5-benzyl-2-cyclopentyl-3-prop-2-ynylimidazol-4-amine.

Molecular Properties

Compound Name5-benzyl-2-cyclopentyl-3-prop-2-ynylimidazol-4-amine
PubChem CID62222430
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC Name5-benzyl-2-cyclopentyl-3-prop-2-ynylimidazol-4-amine
SMILESC#CCn1c(C2CCCC2)nc(Cc2ccccc2)c1N
InChIInChI=1S/C18H21N3/c1-2-12-21-17(19)16(13-14-8-4-3-5-9-14)20-18(21)15-10-6-7-11-15/h1,3-5,8-9,15H,6-7,10-13,19H2
InChIKeyBXYFHRKRLRUHCO-UHFFFAOYSA-N
XLogP3.35
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-cyclopentyl-3-prop-2-ynylimidazol-4-amine?
The IUPAC name of 5-benzyl-2-cyclopentyl-3-prop-2-ynylimidazol-4-amine (CID 62222430) is 5-benzyl-2-cyclopentyl-3-prop-2-ynylimidazol-4-amine.
What is the SMILES notation for 5-benzyl-2-cyclopentyl-3-prop-2-ynylimidazol-4-amine?
The canonical SMILES for 5-benzyl-2-cyclopentyl-3-prop-2-ynylimidazol-4-amine is C#CCn1c(C2CCCC2)nc(Cc2ccccc2)c1N.
What is the InChIKey of 5-benzyl-2-cyclopentyl-3-prop-2-ynylimidazol-4-amine?
The InChIKey is BXYFHRKRLRUHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3/c1-2-12-21-17(19)16(13-14-8-4-3-5-9-14)20-18(21)15-10-6-7-11-15/h1,3-5,8-9,15H,6-7,10-13,19H2.
What are the key properties of 5-benzyl-2-cyclopentyl-3-prop-2-ynylimidazol-4-amine?
5-benzyl-2-cyclopentyl-3-prop-2-ynylimidazol-4-amine has a molecular weight of 279.39 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-cyclopentyl-3-prop-2-ynylimidazol-4-amine is sourced from PubChem (CID 62222430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).