1,3-bis[4-methoxy-2,6-bis[(1R)-1-phenylethyl]phenyl]imidazolidine;hydrochloride

C49H53ClN2O2 — CID 175206370

IUPAC1,3-bis[4-methoxy-2,6-bis[(1R)-1-phenylethyl]phenyl]imidazolidine;hydrochloride
SMILESCOc1cc([C@H](C)c2ccccc2)c(N2CCN(c3c([C@H](C)c4ccccc4)cc(OC)cc3[C@H](C)c3ccccc3)C2)c([C@H](C)c2ccccc2)c1.Cl
InChIInChI=1S/C49H52N2O2.ClH/c1-34(38-19-11-7-12-20-38)44-29-42(52-5)30-45(35(2)39-21-13-8-14-22-39)48(44)50-27-28-51(33-50)49-46(36(3)40-23-15-9-16-24-40)31-43(53-6)32-47(49)37(4)41-25-17-10-18-26-41;/h7-26,29-32,34-37H,27-28,33H2,1-6H3;1H/t34-,35-,36-,37-;/m1./s1
InChIKeyYSIIZJZZTWYWRQ-QUZGCSSLSA-N
MW737.43 g/mol
LogP12.02
Rot. Bonds12

About 1,3-bis[4-methoxy-2,6-bis[(1R)-1-phenylethyl]phenyl]imidazolidine;hydrochloride

1,3-bis[4-methoxy-2,6-bis[(1R)-1-phenylethyl]phenyl]imidazolidine;hydrochloride (PubChem CID 175206370) has the molecular formula C49H53ClN2O2 and a molecular weight of 737.43 g/mol. Its IUPAC name is 1,3-bis[4-methoxy-2,6-bis[(1R)-1-phenylethyl]phenyl]imidazolidine;hydrochloride.

Molecular Properties

Compound Name1,3-bis[4-methoxy-2,6-bis[(1R)-1-phenylethyl]phenyl]imidazolidine;hydrochloride
PubChem CID175206370
Molecular FormulaC49H53ClN2O2
Molecular Weight737.43 g/mol
Exact Mass736.38
IUPAC Name1,3-bis[4-methoxy-2,6-bis[(1R)-1-phenylethyl]phenyl]imidazolidine;hydrochloride
SMILESCOc1cc([C@H](C)c2ccccc2)c(N2CCN(c3c([C@H](C)c4ccccc4)cc(OC)cc3[C@H](C)c3ccccc3)C2)c([C@H](C)c2ccccc2)c1.Cl
InChIInChI=1S/C49H52N2O2.ClH/c1-34(38-19-11-7-12-20-38)44-29-42(52-5)30-45(35(2)39-21-13-8-14-22-39)48(44)50-27-28-51(33-50)49-46(36(3)40-23-15-9-16-24-40)31-43(53-6)32-47(49)37(4)41-25-17-10-18-26-41;/h7-26,29-32,34-37H,27-28,33H2,1-6H3;1H/t34-,35-,36-,37-;/m1./s1
InChIKeyYSIIZJZZTWYWRQ-QUZGCSSLSA-N
XLogP12.02
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.43
LogP ≤ 512.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1,3-bis[4-methoxy-2,6-bis[(1R)-1-phenylethyl]phenyl]imidazolidine
CID 161065401
1,3-bis[4-methoxy-2,6-bis(1-phenylethyl)phenyl]imidazolidine
CID 175206372
1-(2,6-dibenzhydryl-4-methoxyphenyl)-3-(2,6-dibenzhydryl-4-methylphenyl)-2H-imidazole
CID 158181373
4,5-dimethyl-1,3-bis[4-methyl-2,6-bis[(1S)-1-phenylethyl]phenyl]-2H-imidazole
CID 178184490
1,3-dibenzhydryl-5-methoxy-2-methylbenzene
CID 170203409
3-(3,5-dimethoxyphenyl)-4-[(1S)-1-phenylethyl]pyridine
CID 138978965
1-[2,6-di(propan-2-yl)phenyl]-3-[3-methoxy-2,6-di(propan-2-yl)phenyl]imidazolidine
CID 141260478
5-ethoxy-1,2,3-tris(1-phenylethyl)benzene
CID 135291226
2-[4-(3-methoxyphenyl)piperazin-1-yl]-1-phenylethanamine
CID 174368771
1-phenylethylbenzene
CID 11918
1-phenylethylbenzene
CID 142851428
3-methoxy-5-(4-phenylpiperazin-1-yl)aniline
CID 80726785

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-methoxy-2,6-bis[(1R)-1-phenylethyl]phenyl]imidazolidine;hydrochloride?
The IUPAC name of 1,3-bis[4-methoxy-2,6-bis[(1R)-1-phenylethyl]phenyl]imidazolidine;hydrochloride (CID 175206370) is 1,3-bis[4-methoxy-2,6-bis[(1R)-1-phenylethyl]phenyl]imidazolidine;hydrochloride.
What is the SMILES notation for 1,3-bis[4-methoxy-2,6-bis[(1R)-1-phenylethyl]phenyl]imidazolidine;hydrochloride?
The canonical SMILES for 1,3-bis[4-methoxy-2,6-bis[(1R)-1-phenylethyl]phenyl]imidazolidine;hydrochloride is COc1cc([C@H](C)c2ccccc2)c(N2CCN(c3c([C@H](C)c4ccccc4)cc(OC)cc3[C@H](C)c3ccccc3)C2)c([C@H](C)c2ccccc2)c1.Cl.
What is the InChIKey of 1,3-bis[4-methoxy-2,6-bis[(1R)-1-phenylethyl]phenyl]imidazolidine;hydrochloride?
The InChIKey is YSIIZJZZTWYWRQ-QUZGCSSLSA-N. The full InChI is InChI=1S/C49H52N2O2.ClH/c1-34(38-19-11-7-12-20-38)44-29-42(52-5)30-45(35(2)39-21-13-8-14-22-39)48(44)50-27-28-51(33-50)49-46(36(3)40-23-15-9-16-24-40)31-43(53-6)32-47(49)37(4)41-25-17-10-18-26-41;/h7-26,29-32,34-37H,27-28,33H2,1-6H3;1H/t34-,35-,36-,37-;/m1./s1.
What are the key properties of 1,3-bis[4-methoxy-2,6-bis[(1R)-1-phenylethyl]phenyl]imidazolidine;hydrochloride?
1,3-bis[4-methoxy-2,6-bis[(1R)-1-phenylethyl]phenyl]imidazolidine;hydrochloride has a molecular weight of 737.43 g/mol, XLogP of 12.02, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[4-methoxy-2,6-bis[(1R)-1-phenylethyl]phenyl]imidazolidine;hydrochloride is sourced from PubChem (CID 175206370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).