1-benzyl-2-[(dimethylamino)methyl]-5-[(3-methoxyphenyl)methylidene]cyclopentan-1-ol;1-[(3-chlorophenyl)methyl]-2-[(dimethylamino)methyl]-5-[(3-methoxyphenyl)methylidene]cyclopentan-1-ol

C46H57ClN2O4 — CID 158676866

IUPAC1-benzyl-2-[(dimethylamino)methyl]-5-[(3-methoxyphenyl)methylidene]cyclopentan-1-ol;1-[(3-chlorophenyl)methyl]-2-[(dimethylamino)methyl]-5-[(3-methoxyphenyl)methylidene]cyclopentan-1-ol
SMILESCOc1cccc(C=C2CCC(CN(C)C)C2(O)Cc2cccc(Cl)c2)c1.COc1cccc(C=C2CCC(CN(C)C)C2(O)Cc2ccccc2)c1
InChIInChI=1S/C23H28ClNO2.C23H29NO2/c1-25(2)16-20-11-10-19(12-17-6-5-9-22(14-17)27-3)23(20,26)15-18-7-4-8-21(24)13-18;1-24(2)17-21-13-12-20(14-19-10-7-11-22(15-19)26-3)23(21,25)16-18-8-5-4-6-9-18/h4-9,12-14,20,26H,10-11,15-16H2,1-3H3;4-11,14-15,21,25H,12-13,16-17H2,1-3H3
InChIKeyIEQBLEPMPAEIQE-UHFFFAOYSA-N
MW737.43 g/mol
LogP8.70
Rot. Bonds12

About 1-benzyl-2-[(dimethylamino)methyl]-5-[(3-methoxyphenyl)methylidene]cyclopentan-1-ol;1-[(3-chlorophenyl)methyl]-2-[(dimethylamino)methyl]-5-[(3-methoxyphenyl)methylidene]cyclopentan-1-ol

1-benzyl-2-[(dimethylamino)methyl]-5-[(3-methoxyphenyl)methylidene]cyclopentan-1-ol;1-[(3-chlorophenyl)methyl]-2-[(dimethylamino)methyl]-5-[(3-methoxyphenyl)methylidene]cyclopentan-1-ol (PubChem CID 158676866) has the molecular formula C46H57ClN2O4 and a molecular weight of 737.43 g/mol. Its IUPAC name is 1-benzyl-2-[(dimethylamino)methyl]-5-[(3-methoxyphenyl)methylidene]cyclopentan-1-ol;1-[(3-chlorophenyl)methyl]-2-[(dimethylamino)methyl]-5-[(3-methoxyphenyl)methylidene]cyclopentan-1-ol.

Molecular Properties

Compound Name1-benzyl-2-[(dimethylamino)methyl]-5-[(3-methoxyphenyl)methylidene]cyclopentan-1-ol;1-[(3-chlorophenyl)methyl]-2-[(dimethylamino)methyl]-5-[(3-methoxyphenyl)methylidene]cyclopentan-1-ol
PubChem CID158676866
Molecular FormulaC46H57ClN2O4
Molecular Weight737.43 g/mol
Exact Mass736.40
IUPAC Name1-benzyl-2-[(dimethylamino)methyl]-5-[(3-methoxyphenyl)methylidene]cyclopentan-1-ol;1-[(3-chlorophenyl)methyl]-2-[(dimethylamino)methyl]-5-[(3-methoxyphenyl)methylidene]cyclopentan-1-ol
SMILESCOc1cccc(C=C2CCC(CN(C)C)C2(O)Cc2cccc(Cl)c2)c1.COc1cccc(C=C2CCC(CN(C)C)C2(O)Cc2ccccc2)c1
InChIInChI=1S/C23H28ClNO2.C23H29NO2/c1-25(2)16-20-11-10-19(12-17-6-5-9-22(14-17)27-3)23(20,26)15-18-7-4-8-21(24)13-18;1-24(2)17-21-13-12-20(14-19-10-7-11-22(15-19)26-3)23(21,25)16-18-8-5-4-6-9-18/h4-9,12-14,20,26H,10-11,15-16H2,1-3H3;4-11,14-15,21,25H,12-13,16-17H2,1-3H3
InChIKeyIEQBLEPMPAEIQE-UHFFFAOYSA-N
XLogP8.70
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.43
LogP ≤ 58.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[(dimethylamino)methyl]-5-[(3-methoxyphenyl)methylidene]cyclopentan-1-ol;1-[(3-chlorophenyl)methyl]-2-[(dimethylamino)methyl]-5-[(3-methoxyphenyl)methylidene]cyclopentan-1-ol?
The IUPAC name of 1-benzyl-2-[(dimethylamino)methyl]-5-[(3-methoxyphenyl)methylidene]cyclopentan-1-ol;1-[(3-chlorophenyl)methyl]-2-[(dimethylamino)methyl]-5-[(3-methoxyphenyl)methylidene]cyclopentan-1-ol (CID 158676866) is 1-benzyl-2-[(dimethylamino)methyl]-5-[(3-methoxyphenyl)methylidene]cyclopentan-1-ol;1-[(3-chlorophenyl)methyl]-2-[(dimethylamino)methyl]-5-[(3-methoxyphenyl)methylidene]cyclopentan-1-ol.
What is the SMILES notation for 1-benzyl-2-[(dimethylamino)methyl]-5-[(3-methoxyphenyl)methylidene]cyclopentan-1-ol;1-[(3-chlorophenyl)methyl]-2-[(dimethylamino)methyl]-5-[(3-methoxyphenyl)methylidene]cyclopentan-1-ol?
The canonical SMILES for 1-benzyl-2-[(dimethylamino)methyl]-5-[(3-methoxyphenyl)methylidene]cyclopentan-1-ol;1-[(3-chlorophenyl)methyl]-2-[(dimethylamino)methyl]-5-[(3-methoxyphenyl)methylidene]cyclopentan-1-ol is COc1cccc(C=C2CCC(CN(C)C)C2(O)Cc2cccc(Cl)c2)c1.COc1cccc(C=C2CCC(CN(C)C)C2(O)Cc2ccccc2)c1.
What is the InChIKey of 1-benzyl-2-[(dimethylamino)methyl]-5-[(3-methoxyphenyl)methylidene]cyclopentan-1-ol;1-[(3-chlorophenyl)methyl]-2-[(dimethylamino)methyl]-5-[(3-methoxyphenyl)methylidene]cyclopentan-1-ol?
The InChIKey is IEQBLEPMPAEIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClNO2.C23H29NO2/c1-25(2)16-20-11-10-19(12-17-6-5-9-22(14-17)27-3)23(20,26)15-18-7-4-8-21(24)13-18;1-24(2)17-21-13-12-20(14-19-10-7-11-22(15-19)26-3)23(21,25)16-18-8-5-4-6-9-18/h4-9,12-14,20,26H,10-11,15-16H2,1-3H3;4-11,14-15,21,25H,12-13,16-17H2,1-3H3.
What are the key properties of 1-benzyl-2-[(dimethylamino)methyl]-5-[(3-methoxyphenyl)methylidene]cyclopentan-1-ol;1-[(3-chlorophenyl)methyl]-2-[(dimethylamino)methyl]-5-[(3-methoxyphenyl)methylidene]cyclopentan-1-ol?
1-benzyl-2-[(dimethylamino)methyl]-5-[(3-methoxyphenyl)methylidene]cyclopentan-1-ol;1-[(3-chlorophenyl)methyl]-2-[(dimethylamino)methyl]-5-[(3-methoxyphenyl)methylidene]cyclopentan-1-ol has a molecular weight of 737.43 g/mol, XLogP of 8.70, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[(dimethylamino)methyl]-5-[(3-methoxyphenyl)methylidene]cyclopentan-1-ol;1-[(3-chlorophenyl)methyl]-2-[(dimethylamino)methyl]-5-[(3-methoxyphenyl)methylidene]cyclopentan-1-ol is sourced from PubChem (CID 158676866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).