4-[[(4R)-2-amino-3-(4-cyclohexylbutyl)-4,5-dihydroimidazol-4-yl]methyl]phenol

C20H31N3O — CID 16682618

IUPAC4-[[(4R)-2-amino-3-(4-cyclohexylbutyl)-4,5-dihydroimidazol-4-yl]methyl]phenol
SMILESNC1=NC[C@@H](Cc2ccc(O)cc2)N1CCCCC1CCCCC1
InChIInChI=1S/C20H31N3O/c21-20-22-15-18(14-17-9-11-19(24)12-10-17)23(20)13-5-4-8-16-6-2-1-3-7-16/h9-12,16,18,24H,1-8,13-15H2,(H2,21,22)/t18-/m1/s1
InChIKeyNITXILIYZADBDB-GOSISDBHSA-N
MW329.49 g/mol
LogP3.68
Rot. Bonds7

About 4-[[(4R)-2-amino-3-(4-cyclohexylbutyl)-4,5-dihydroimidazol-4-yl]methyl]phenol

4-[[(4R)-2-amino-3-(4-cyclohexylbutyl)-4,5-dihydroimidazol-4-yl]methyl]phenol (PubChem CID 16682618) has the molecular formula C20H31N3O and a molecular weight of 329.49 g/mol. Its IUPAC name is 4-[[(4R)-2-amino-3-(4-cyclohexylbutyl)-4,5-dihydroimidazol-4-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[(4R)-2-amino-3-(4-cyclohexylbutyl)-4,5-dihydroimidazol-4-yl]methyl]phenol
PubChem CID16682618
Molecular FormulaC20H31N3O
Molecular Weight329.49 g/mol
Exact Mass329.25
IUPAC Name4-[[(4R)-2-amino-3-(4-cyclohexylbutyl)-4,5-dihydroimidazol-4-yl]methyl]phenol
SMILESNC1=NC[C@@H](Cc2ccc(O)cc2)N1CCCCC1CCCCC1
InChIInChI=1S/C20H31N3O/c21-20-22-15-18(14-17-9-11-19(24)12-10-17)23(20)13-5-4-8-16-6-2-1-3-7-16/h9-12,16,18,24H,1-8,13-15H2,(H2,21,22)/t18-/m1/s1
InChIKeyNITXILIYZADBDB-GOSISDBHSA-N
XLogP3.68
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 53.68
H-Bond Donors ≤ 52
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 4-[[(4R)-2-amino-3-(4-cyclohexylbutyl)-4,5-dihydroimidazol-4-yl]methyl]phenol?
The IUPAC name of 4-[[(4R)-2-amino-3-(4-cyclohexylbutyl)-4,5-dihydroimidazol-4-yl]methyl]phenol (CID 16682618) is 4-[[(4R)-2-amino-3-(4-cyclohexylbutyl)-4,5-dihydroimidazol-4-yl]methyl]phenol.
What is the SMILES notation for 4-[[(4R)-2-amino-3-(4-cyclohexylbutyl)-4,5-dihydroimidazol-4-yl]methyl]phenol?
The canonical SMILES for 4-[[(4R)-2-amino-3-(4-cyclohexylbutyl)-4,5-dihydroimidazol-4-yl]methyl]phenol is NC1=NC[C@@H](Cc2ccc(O)cc2)N1CCCCC1CCCCC1.
What is the InChIKey of 4-[[(4R)-2-amino-3-(4-cyclohexylbutyl)-4,5-dihydroimidazol-4-yl]methyl]phenol?
The InChIKey is NITXILIYZADBDB-GOSISDBHSA-N. The full InChI is InChI=1S/C20H31N3O/c21-20-22-15-18(14-17-9-11-19(24)12-10-17)23(20)13-5-4-8-16-6-2-1-3-7-16/h9-12,16,18,24H,1-8,13-15H2,(H2,21,22)/t18-/m1/s1.
What are the key properties of 4-[[(4R)-2-amino-3-(4-cyclohexylbutyl)-4,5-dihydroimidazol-4-yl]methyl]phenol?
4-[[(4R)-2-amino-3-(4-cyclohexylbutyl)-4,5-dihydroimidazol-4-yl]methyl]phenol has a molecular weight of 329.49 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4R)-2-amino-3-(4-cyclohexylbutyl)-4,5-dihydroimidazol-4-yl]methyl]phenol is sourced from PubChem (CID 16682618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).