(2S)-2-(4-butoxy-3-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]imidazolidine

C30H37FN2O2 — CID 92569447

IUPAC(2S)-2-(4-butoxy-3-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]imidazolidine
SMILESCCCCOc1ccc([C@H]2N(Cc3ccc(C)cc3)CCN2Cc2ccccc2F)cc1OCC
InChIInChI=1S/C30H37FN2O2/c1-4-6-19-35-28-16-15-25(20-29(28)34-5-2)30-32(21-24-13-11-23(3)12-14-24)17-18-33(30)22-26-9-7-8-10-27(26)31/h7-16,20,30H,4-6,17-19,21-22H2,1-3H3/t30-/m0/s1
InChIKeyIVPHIPLEVCMERP-PMERELPUSA-N
MW476.64 g/mol
LogP6.73
Rot. Bonds11

About (2S)-2-(4-butoxy-3-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]imidazolidine

(2S)-2-(4-butoxy-3-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]imidazolidine (PubChem CID 92569447) has the molecular formula C30H37FN2O2 and a molecular weight of 476.64 g/mol. Its IUPAC name is (2S)-2-(4-butoxy-3-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]imidazolidine.

Molecular Properties

Compound Name(2S)-2-(4-butoxy-3-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]imidazolidine
PubChem CID92569447
Molecular FormulaC30H37FN2O2
Molecular Weight476.64 g/mol
Exact Mass476.28
IUPAC Name(2S)-2-(4-butoxy-3-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]imidazolidine
SMILESCCCCOc1ccc([C@H]2N(Cc3ccc(C)cc3)CCN2Cc2ccccc2F)cc1OCC
InChIInChI=1S/C30H37FN2O2/c1-4-6-19-35-28-16-15-25(20-29(28)34-5-2)30-32(21-24-13-11-23(3)12-14-24)17-18-33(30)22-26-9-7-8-10-27(26)31/h7-16,20,30H,4-6,17-19,21-22H2,1-3H3/t30-/m0/s1
InChIKeyIVPHIPLEVCMERP-PMERELPUSA-N
XLogP6.73
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.64
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[(2-fluorophenyl)methyl]-2-(4-methylphenyl)-3-[(3-methylphenyl)methyl]imidazolidine
CID 92569255
(2R)-2-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]-3-[(2-methylphenyl)methyl]imidazolidine
CID 92569286
(2R)-2-(2,6-dichlorophenyl)-1-[(2-fluorophenyl)methyl]-3-[(3-methylphenyl)methyl]imidazolidine
CID 92569448
1-[2-(2-ethoxyphenoxy)ethyl]-3-[(4-methylphenyl)methyl]imidazolidine
CID 155801878
(2R)-2-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]imidazolidine
CID 92569271
1-(4-butoxy-3-ethoxyphenyl)-7-chloro-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810178
(2R)-2-(2,6-dichlorophenyl)-1-[(2-fluorophenyl)methyl]-3-[(2-methylphenyl)methyl]imidazolidine
CID 92569454
N-[(2-fluorophenyl)methyl]-3,4-dipropoxyaniline
CID 83961565
2-(4-butoxy-3-ethoxyphenyl)ethanamine
CID 20982697
3-(4-butoxy-3-ethoxyphenyl)-1-phenylpropan-1-ol
CID 82185179
(1S,5S)-8-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane
CID 98114778
(3S,3aR,6aR)-3-(4-butoxy-3-ethoxyphenyl)-5-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98359455

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-butoxy-3-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]imidazolidine?
The IUPAC name of (2S)-2-(4-butoxy-3-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]imidazolidine (CID 92569447) is (2S)-2-(4-butoxy-3-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]imidazolidine.
What is the SMILES notation for (2S)-2-(4-butoxy-3-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]imidazolidine?
The canonical SMILES for (2S)-2-(4-butoxy-3-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]imidazolidine is CCCCOc1ccc([C@H]2N(Cc3ccc(C)cc3)CCN2Cc2ccccc2F)cc1OCC.
What is the InChIKey of (2S)-2-(4-butoxy-3-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]imidazolidine?
The InChIKey is IVPHIPLEVCMERP-PMERELPUSA-N. The full InChI is InChI=1S/C30H37FN2O2/c1-4-6-19-35-28-16-15-25(20-29(28)34-5-2)30-32(21-24-13-11-23(3)12-14-24)17-18-33(30)22-26-9-7-8-10-27(26)31/h7-16,20,30H,4-6,17-19,21-22H2,1-3H3/t30-/m0/s1.
What are the key properties of (2S)-2-(4-butoxy-3-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]imidazolidine?
(2S)-2-(4-butoxy-3-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]imidazolidine has a molecular weight of 476.64 g/mol, XLogP of 6.73, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-butoxy-3-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]imidazolidine is sourced from PubChem (CID 92569447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).