4-[[(4R)-3-[2-(1-adamantyl)ethyl]-2-amino-4,5-dihydroimidazol-4-yl]methyl]phenol

C22H31N3O — CID 23640803

IUPAC4-[[(4R)-3-[2-(1-adamantyl)ethyl]-2-amino-4,5-dihydroimidazol-4-yl]methyl]phenol
SMILESNC1=NC[C@@H](Cc2ccc(O)cc2)N1CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H31N3O/c23-21-24-14-19(10-15-1-3-20(26)4-2-15)25(21)6-5-22-11-16-7-17(12-22)9-18(8-16)13-22/h1-4,16-19,26H,5-14H2,(H2,23,24)/t16?,17?,18?,19-,22?/m1/s1
InChIKeyFLQJADCPCJPEIP-RQJZOYDLSA-N
MW353.51 g/mol
LogP3.54
Rot. Bonds5

About 4-[[(4R)-3-[2-(1-adamantyl)ethyl]-2-amino-4,5-dihydroimidazol-4-yl]methyl]phenol

4-[[(4R)-3-[2-(1-adamantyl)ethyl]-2-amino-4,5-dihydroimidazol-4-yl]methyl]phenol (PubChem CID 23640803) has the molecular formula C22H31N3O and a molecular weight of 353.51 g/mol. Its IUPAC name is 4-[[(4R)-3-[2-(1-adamantyl)ethyl]-2-amino-4,5-dihydroimidazol-4-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[(4R)-3-[2-(1-adamantyl)ethyl]-2-amino-4,5-dihydroimidazol-4-yl]methyl]phenol
PubChem CID23640803
Molecular FormulaC22H31N3O
Molecular Weight353.51 g/mol
Exact Mass353.25
IUPAC Name4-[[(4R)-3-[2-(1-adamantyl)ethyl]-2-amino-4,5-dihydroimidazol-4-yl]methyl]phenol
SMILESNC1=NC[C@@H](Cc2ccc(O)cc2)N1CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H31N3O/c23-21-24-14-19(10-15-1-3-20(26)4-2-15)25(21)6-5-22-11-16-7-17(12-22)9-18(8-16)13-22/h1-4,16-19,26H,5-14H2,(H2,23,24)/t16?,17?,18?,19-,22?/m1/s1
InChIKeyFLQJADCPCJPEIP-RQJZOYDLSA-N
XLogP3.54
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4R)-3-[2-(1-adamantyl)ethyl]-2-amino-4,5-dihydroimidazol-4-yl]methyl]phenol?
The IUPAC name of 4-[[(4R)-3-[2-(1-adamantyl)ethyl]-2-amino-4,5-dihydroimidazol-4-yl]methyl]phenol (CID 23640803) is 4-[[(4R)-3-[2-(1-adamantyl)ethyl]-2-amino-4,5-dihydroimidazol-4-yl]methyl]phenol.
What is the SMILES notation for 4-[[(4R)-3-[2-(1-adamantyl)ethyl]-2-amino-4,5-dihydroimidazol-4-yl]methyl]phenol?
The canonical SMILES for 4-[[(4R)-3-[2-(1-adamantyl)ethyl]-2-amino-4,5-dihydroimidazol-4-yl]methyl]phenol is NC1=NC[C@@H](Cc2ccc(O)cc2)N1CCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-[[(4R)-3-[2-(1-adamantyl)ethyl]-2-amino-4,5-dihydroimidazol-4-yl]methyl]phenol?
The InChIKey is FLQJADCPCJPEIP-RQJZOYDLSA-N. The full InChI is InChI=1S/C22H31N3O/c23-21-24-14-19(10-15-1-3-20(26)4-2-15)25(21)6-5-22-11-16-7-17(12-22)9-18(8-16)13-22/h1-4,16-19,26H,5-14H2,(H2,23,24)/t16?,17?,18?,19-,22?/m1/s1.
What are the key properties of 4-[[(4R)-3-[2-(1-adamantyl)ethyl]-2-amino-4,5-dihydroimidazol-4-yl]methyl]phenol?
4-[[(4R)-3-[2-(1-adamantyl)ethyl]-2-amino-4,5-dihydroimidazol-4-yl]methyl]phenol has a molecular weight of 353.51 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4R)-3-[2-(1-adamantyl)ethyl]-2-amino-4,5-dihydroimidazol-4-yl]methyl]phenol is sourced from PubChem (CID 23640803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).