cis-(1S,3R)-3-[2-(4-butylphenyl)imidazol-1-yl]cyclohexan-1-ol;formic acid

C20H28N2O3 — CID 154919518

IUPACcis-(1S,3R)-3-[2-(4-butylphenyl)imidazol-1-yl]cyclohexan-1-ol;formic acid
SMILESCCCCc1ccc(-c2nccn2[C@@H]2CCC[C@H](O)C2)cc1.O=CO
InChIInChI=1S/C19H26N2O.CH2O2/c1-2-3-5-15-8-10-16(11-9-15)19-20-12-13-21(19)17-6-4-7-18(22)14-17;2-1-3/h8-13,17-18,22H,2-7,14H2,1H3;1H,(H,2,3)/t17-,18+;/m1./s1
InChIKeyAQZDPLOFKPXAOY-URBRKQAFSA-N
MW344.46 g/mol
LogP4.07
Rot. Bonds5

About cis-(1S,3R)-3-[2-(4-butylphenyl)imidazol-1-yl]cyclohexan-1-ol;formic acid

cis-(1S,3R)-3-[2-(4-butylphenyl)imidazol-1-yl]cyclohexan-1-ol;formic acid (PubChem CID 154919518) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is cis-(1S,3R)-3-[2-(4-butylphenyl)imidazol-1-yl]cyclohexan-1-ol;formic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[2-(4-butylphenyl)imidazol-1-yl]cyclohexan-1-ol;formic acid
PubChem CID154919518
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Namecis-(1S,3R)-3-[2-(4-butylphenyl)imidazol-1-yl]cyclohexan-1-ol;formic acid
SMILESCCCCc1ccc(-c2nccn2[C@@H]2CCC[C@H](O)C2)cc1.O=CO
InChIInChI=1S/C19H26N2O.CH2O2/c1-2-3-5-15-8-10-16(11-9-15)19-20-12-13-21(19)17-6-4-7-18(22)14-17;2-1-3/h8-13,17-18,22H,2-7,14H2,1H3;1H,(H,2,3)/t17-,18+;/m1./s1
InChIKeyAQZDPLOFKPXAOY-URBRKQAFSA-N
XLogP4.07
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-4-methylbenzene;formic acid
CID 177221373
trans-(1R,3R)-3-[2-(4-methylsulfonylphenyl)imidazol-1-yl]cyclohexan-1-amine
CID 154566008
2-[4-[1-(4-methoxycyclohexyl)imidazol-2-yl]phenyl]ethanamine
CID 165417099
2-(4-cyclopentyloxyphenyl)-1-(oxolan-3-yl)imidazole;formic acid
CID 155940361
2-[(3S,7R,8aS)-7-[2-[4-(dimethylamino)phenyl]imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol;formic acid
CID 155937924
cis-(1S,3R)-3-[2-[3-(trifluoromethyl)phenyl]imidazol-1-yl]cyclopentan-1-ol
CID 155914793
4-butyl-N-cyclopentylbenzamide
CID 60674795
3-[(4-nonylphenoxy)methyl]cyclohexan-1-ol
CID 71121349
[(1S,3R)-3-[2-[2-(dimethylamino)pyrimidin-5-yl]imidazol-1-yl]cyclohexyl]methanol
CID 154823973
formic acid;2-[[4-[1-(oxan-4-yl)imidazol-2-yl]phenoxy]methyl]pyridine
CID 154923864
2-(4-butylphenyl)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 43393419
formic acid;4-[[(3S,4S)-4-[2-(4-methylphenyl)imidazol-1-yl]oxolan-3-yl]methyl]pyridine
CID 171708775

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[2-(4-butylphenyl)imidazol-1-yl]cyclohexan-1-ol;formic acid?
The IUPAC name of cis-(1S,3R)-3-[2-(4-butylphenyl)imidazol-1-yl]cyclohexan-1-ol;formic acid (CID 154919518) is cis-(1S,3R)-3-[2-(4-butylphenyl)imidazol-1-yl]cyclohexan-1-ol;formic acid.
What is the SMILES notation for cis-(1S,3R)-3-[2-(4-butylphenyl)imidazol-1-yl]cyclohexan-1-ol;formic acid?
The canonical SMILES for cis-(1S,3R)-3-[2-(4-butylphenyl)imidazol-1-yl]cyclohexan-1-ol;formic acid is CCCCc1ccc(-c2nccn2[C@@H]2CCC[C@H](O)C2)cc1.O=CO.
What is the InChIKey of cis-(1S,3R)-3-[2-(4-butylphenyl)imidazol-1-yl]cyclohexan-1-ol;formic acid?
The InChIKey is AQZDPLOFKPXAOY-URBRKQAFSA-N. The full InChI is InChI=1S/C19H26N2O.CH2O2/c1-2-3-5-15-8-10-16(11-9-15)19-20-12-13-21(19)17-6-4-7-18(22)14-17;2-1-3/h8-13,17-18,22H,2-7,14H2,1H3;1H,(H,2,3)/t17-,18+;/m1./s1.
What are the key properties of cis-(1S,3R)-3-[2-(4-butylphenyl)imidazol-1-yl]cyclohexan-1-ol;formic acid?
cis-(1S,3R)-3-[2-(4-butylphenyl)imidazol-1-yl]cyclohexan-1-ol;formic acid has a molecular weight of 344.46 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[2-(4-butylphenyl)imidazol-1-yl]cyclohexan-1-ol;formic acid is sourced from PubChem (CID 154919518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).