2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-propylpyrazin-2-yl)phenyl]methoxy]methyl]phenyl]-5-propylpyrazine

C44H58N4O — CID 70426312

IUPAC2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-propylpyrazin-2-yl)phenyl]methoxy]methyl]phenyl]-5-propylpyrazine
SMILESCCCc1cnc(-c2ccc(C(OC(c3ccc(-c4cnc(CCC)cn4)cc3)C3CCC(CC)CC3)C3CCC(CC)CC3)cc2)cn1
InChIInChI=1S/C44H58N4O/c1-5-9-39-27-47-41(29-45-39)33-19-23-37(24-20-33)43(35-15-11-31(7-3)12-16-35)49-44(36-17-13-32(8-4)14-18-36)38-25-21-34(22-26-38)42-30-46-40(10-6-2)28-48-42/h19-32,35-36,43-44H,5-18H2,1-4H3
InChIKeyHLIGYKUPQCLGFO-UHFFFAOYSA-N
MW658.97 g/mol
LogP11.74
Rot. Bonds14

About 2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-propylpyrazin-2-yl)phenyl]methoxy]methyl]phenyl]-5-propylpyrazine

2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-propylpyrazin-2-yl)phenyl]methoxy]methyl]phenyl]-5-propylpyrazine (PubChem CID 70426312) has the molecular formula C44H58N4O and a molecular weight of 658.97 g/mol. Its IUPAC name is 2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-propylpyrazin-2-yl)phenyl]methoxy]methyl]phenyl]-5-propylpyrazine.

Molecular Properties

Compound Name2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-propylpyrazin-2-yl)phenyl]methoxy]methyl]phenyl]-5-propylpyrazine
PubChem CID70426312
Molecular FormulaC44H58N4O
Molecular Weight658.97 g/mol
Exact Mass658.46
IUPAC Name2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-propylpyrazin-2-yl)phenyl]methoxy]methyl]phenyl]-5-propylpyrazine
SMILESCCCc1cnc(-c2ccc(C(OC(c3ccc(-c4cnc(CCC)cn4)cc3)C3CCC(CC)CC3)C3CCC(CC)CC3)cc2)cn1
InChIInChI=1S/C44H58N4O/c1-5-9-39-27-47-41(29-45-39)33-19-23-37(24-20-33)43(35-15-11-31(7-3)12-16-35)49-44(36-17-13-32(8-4)14-18-36)38-25-21-34(22-26-38)42-30-46-40(10-6-2)28-48-42/h19-32,35-36,43-44H,5-18H2,1-4H3
InChIKeyHLIGYKUPQCLGFO-UHFFFAOYSA-N
XLogP11.74
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.97
LogP ≤ 511.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(2-Benzhydryloxy-ethyl)-piperazin-1-ylmethyl]-quinoline
CID 10599113
1-(2-Benzhydryloxy-ethyl)-4-(3-pyridin-3-yl-propyl)-piperazine
CID 10669551
3-{3-[4-(2-Benzhydryloxy-ethyl)-piperidin-1-yl]-propyl}-pyridine
CID 10740538
2-(4-((Benzyloxy)methyl)-4'-(tert-butyl)-2'-(5-fluoropyridin-2-yl)-[1,1'-biphenyl]-2-yl)-3-methylpyridine
CID 155908964
2-[4-[Difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]oxymethyl]-3,5-difluorophenyl]-5-pentylpyridine
CID 58383352
2-[4-[Difluoro-[4-[4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]oxymethyl]-3-fluorophenyl]-5-pentylpyridine
CID 58383552
2-[4-[[4-[[4-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]oxymethyl]-3,5-dimethylphenyl]methyl]cyclohexyl]methyl]cyclohexyl]-5-[(E)-prop-1-enyl]pyridine
CID 58383725
2-[[6-[(2R)-2-(4-fluorophenyl)propyl]-4-(methoxymethyl)-2-pyridinyl]methyl]pyrazine
CID 58521648
2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]pyrazine
CID 59154849
5-(4-Ethyl-2,3-difluorophenyl)-2-[6-(4-pentylphenyl)oxan-3-yl]pyridine
CID 67968504
2-[5-[4-(4-Ethyl-2,3-difluorophenyl)phenyl]oxan-2-yl]-5-propylpyridine
CID 67968512
5-(2,3-Difluoro-4-propylphenyl)-2-[5-(4-pentylcyclohexyl)oxan-2-yl]pyridine
CID 67968523

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-propylpyrazin-2-yl)phenyl]methoxy]methyl]phenyl]-5-propylpyrazine?
The IUPAC name of 2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-propylpyrazin-2-yl)phenyl]methoxy]methyl]phenyl]-5-propylpyrazine (CID 70426312) is 2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-propylpyrazin-2-yl)phenyl]methoxy]methyl]phenyl]-5-propylpyrazine.
What is the SMILES notation for 2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-propylpyrazin-2-yl)phenyl]methoxy]methyl]phenyl]-5-propylpyrazine?
The canonical SMILES for 2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-propylpyrazin-2-yl)phenyl]methoxy]methyl]phenyl]-5-propylpyrazine is CCCc1cnc(-c2ccc(C(OC(c3ccc(-c4cnc(CCC)cn4)cc3)C3CCC(CC)CC3)C3CCC(CC)CC3)cc2)cn1.
What is the InChIKey of 2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-propylpyrazin-2-yl)phenyl]methoxy]methyl]phenyl]-5-propylpyrazine?
The InChIKey is HLIGYKUPQCLGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58N4O/c1-5-9-39-27-47-41(29-45-39)33-19-23-37(24-20-33)43(35-15-11-31(7-3)12-16-35)49-44(36-17-13-32(8-4)14-18-36)38-25-21-34(22-26-38)42-30-46-40(10-6-2)28-48-42/h19-32,35-36,43-44H,5-18H2,1-4H3.
What are the key properties of 2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-propylpyrazin-2-yl)phenyl]methoxy]methyl]phenyl]-5-propylpyrazine?
2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-propylpyrazin-2-yl)phenyl]methoxy]methyl]phenyl]-5-propylpyrazine has a molecular weight of 658.97 g/mol, XLogP of 11.74, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-ethylcyclohexyl)-[(4-ethylcyclohexyl)-[4-(5-propylpyrazin-2-yl)phenyl]methoxy]methyl]phenyl]-5-propylpyrazine is sourced from PubChem (CID 70426312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).