1-ethyl-4-methylbenzene;3-[(4-methoxyphenoxy)methyl]-1-[(1-phenylcyclobutyl)methyl]piperidine;3-[(4-methoxyphenoxy)methyl]piperidine;1-phenylcyclobutane-1-carbaldehyde

C57H74N2O5 — CID 159115518

IUPAC1-ethyl-4-methylbenzene;3-[(4-methoxyphenoxy)methyl]-1-[(1-phenylcyclobutyl)methyl]piperidine;3-[(4-methoxyphenoxy)methyl]piperidine;1-phenylcyclobutane-1-carbaldehyde
SMILESCCc1ccc(C)cc1.COc1ccc(OCC2CCCN(CC3(c4ccccc4)CCC3)C2)cc1.COc1ccc(OCC2CCCNC2)cc1.O=CC1(c2ccccc2)CCC1
InChIInChI=1S/C24H31NO2.C13H19NO2.C11H12O.C9H12/c1-26-22-10-12-23(13-11-22)27-18-20-7-5-16-25(17-20)19-24(14-6-15-24)21-8-3-2-4-9-21;1-15-12-4-6-13(7-5-12)16-10-11-3-2-8-14-9-11;12-9-11(7-4-8-11)10-5-2-1-3-6-10;1-3-9-6-4-8(2)5-7-9/h2-4,8-13,20H,5-7,14-19H2,1H3;4-7,11,14H,2-3,8-10H2,1H3;1-3,5-6,9H,4,7-8H2;4-7H,3H2,1-2H3
InChIKeyKFAJQGZORFUWDE-UHFFFAOYSA-N
MW867.23 g/mol
LogP11.85
Rot. Bonds14

About 1-ethyl-4-methylbenzene;3-[(4-methoxyphenoxy)methyl]-1-[(1-phenylcyclobutyl)methyl]piperidine;3-[(4-methoxyphenoxy)methyl]piperidine;1-phenylcyclobutane-1-carbaldehyde

1-ethyl-4-methylbenzene;3-[(4-methoxyphenoxy)methyl]-1-[(1-phenylcyclobutyl)methyl]piperidine;3-[(4-methoxyphenoxy)methyl]piperidine;1-phenylcyclobutane-1-carbaldehyde (PubChem CID 159115518) has the molecular formula C57H74N2O5 and a molecular weight of 867.23 g/mol. Its IUPAC name is 1-ethyl-4-methylbenzene;3-[(4-methoxyphenoxy)methyl]-1-[(1-phenylcyclobutyl)methyl]piperidine;3-[(4-methoxyphenoxy)methyl]piperidine;1-phenylcyclobutane-1-carbaldehyde.

Molecular Properties

Compound Name1-ethyl-4-methylbenzene;3-[(4-methoxyphenoxy)methyl]-1-[(1-phenylcyclobutyl)methyl]piperidine;3-[(4-methoxyphenoxy)methyl]piperidine;1-phenylcyclobutane-1-carbaldehyde
PubChem CID159115518
Molecular FormulaC57H74N2O5
Molecular Weight867.23 g/mol
Exact Mass866.56
IUPAC Name1-ethyl-4-methylbenzene;3-[(4-methoxyphenoxy)methyl]-1-[(1-phenylcyclobutyl)methyl]piperidine;3-[(4-methoxyphenoxy)methyl]piperidine;1-phenylcyclobutane-1-carbaldehyde
SMILESCCc1ccc(C)cc1.COc1ccc(OCC2CCCN(CC3(c4ccccc4)CCC3)C2)cc1.COc1ccc(OCC2CCCNC2)cc1.O=CC1(c2ccccc2)CCC1
InChIInChI=1S/C24H31NO2.C13H19NO2.C11H12O.C9H12/c1-26-22-10-12-23(13-11-22)27-18-20-7-5-16-25(17-20)19-24(14-6-15-24)21-8-3-2-4-9-21;1-15-12-4-6-13(7-5-12)16-10-11-3-2-8-14-9-11;12-9-11(7-4-8-11)10-5-2-1-3-6-10;1-3-9-6-4-8(2)5-7-9/h2-4,8-13,20H,5-7,14-19H2,1H3;4-7,11,14H,2-3,8-10H2,1H3;1-3,5-6,9H,4,7-8H2;4-7H,3H2,1-2H3
InChIKeyKFAJQGZORFUWDE-UHFFFAOYSA-N
XLogP11.85
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.23
LogP ≤ 511.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-methylbenzene;3-[(4-methoxyphenoxy)methyl]-1-[(1-phenylcyclobutyl)methyl]piperidine;3-[(4-methoxyphenoxy)methyl]piperidine;1-phenylcyclobutane-1-carbaldehyde?
The IUPAC name of 1-ethyl-4-methylbenzene;3-[(4-methoxyphenoxy)methyl]-1-[(1-phenylcyclobutyl)methyl]piperidine;3-[(4-methoxyphenoxy)methyl]piperidine;1-phenylcyclobutane-1-carbaldehyde (CID 159115518) is 1-ethyl-4-methylbenzene;3-[(4-methoxyphenoxy)methyl]-1-[(1-phenylcyclobutyl)methyl]piperidine;3-[(4-methoxyphenoxy)methyl]piperidine;1-phenylcyclobutane-1-carbaldehyde.
What is the SMILES notation for 1-ethyl-4-methylbenzene;3-[(4-methoxyphenoxy)methyl]-1-[(1-phenylcyclobutyl)methyl]piperidine;3-[(4-methoxyphenoxy)methyl]piperidine;1-phenylcyclobutane-1-carbaldehyde?
The canonical SMILES for 1-ethyl-4-methylbenzene;3-[(4-methoxyphenoxy)methyl]-1-[(1-phenylcyclobutyl)methyl]piperidine;3-[(4-methoxyphenoxy)methyl]piperidine;1-phenylcyclobutane-1-carbaldehyde is CCc1ccc(C)cc1.COc1ccc(OCC2CCCN(CC3(c4ccccc4)CCC3)C2)cc1.COc1ccc(OCC2CCCNC2)cc1.O=CC1(c2ccccc2)CCC1.
What is the InChIKey of 1-ethyl-4-methylbenzene;3-[(4-methoxyphenoxy)methyl]-1-[(1-phenylcyclobutyl)methyl]piperidine;3-[(4-methoxyphenoxy)methyl]piperidine;1-phenylcyclobutane-1-carbaldehyde?
The InChIKey is KFAJQGZORFUWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO2.C13H19NO2.C11H12O.C9H12/c1-26-22-10-12-23(13-11-22)27-18-20-7-5-16-25(17-20)19-24(14-6-15-24)21-8-3-2-4-9-21;1-15-12-4-6-13(7-5-12)16-10-11-3-2-8-14-9-11;12-9-11(7-4-8-11)10-5-2-1-3-6-10;1-3-9-6-4-8(2)5-7-9/h2-4,8-13,20H,5-7,14-19H2,1H3;4-7,11,14H,2-3,8-10H2,1H3;1-3,5-6,9H,4,7-8H2;4-7H,3H2,1-2H3.
What are the key properties of 1-ethyl-4-methylbenzene;3-[(4-methoxyphenoxy)methyl]-1-[(1-phenylcyclobutyl)methyl]piperidine;3-[(4-methoxyphenoxy)methyl]piperidine;1-phenylcyclobutane-1-carbaldehyde?
1-ethyl-4-methylbenzene;3-[(4-methoxyphenoxy)methyl]-1-[(1-phenylcyclobutyl)methyl]piperidine;3-[(4-methoxyphenoxy)methyl]piperidine;1-phenylcyclobutane-1-carbaldehyde has a molecular weight of 867.23 g/mol, XLogP of 11.85, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-methylbenzene;3-[(4-methoxyphenoxy)methyl]-1-[(1-phenylcyclobutyl)methyl]piperidine;3-[(4-methoxyphenoxy)methyl]piperidine;1-phenylcyclobutane-1-carbaldehyde is sourced from PubChem (CID 159115518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).