1-(3-chlorophenyl)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]cycloheptan-1-ol

C24H30ClNO2 — CID 69339711

IUPAC1-(3-chlorophenyl)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]cycloheptan-1-ol
SMILESCOc1ccc(C=C2CCCCC(CN(C)C)C2(O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C24H30ClNO2/c1-26(2)17-21-8-5-4-7-19(15-18-11-13-23(28-3)14-12-18)24(21,27)20-9-6-10-22(25)16-20/h6,9-16,21,27H,4-5,7-8,17H2,1-3H3
InChIKeyGKHJUHDNYBAIFU-UHFFFAOYSA-N
MW399.96 g/mol
LogP5.37
Rot. Bonds5

About 1-(3-chlorophenyl)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]cycloheptan-1-ol

1-(3-chlorophenyl)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]cycloheptan-1-ol (PubChem CID 69339711) has the molecular formula C24H30ClNO2 and a molecular weight of 399.96 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]cycloheptan-1-ol.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]cycloheptan-1-ol
PubChem CID69339711
Molecular FormulaC24H30ClNO2
Molecular Weight399.96 g/mol
Exact Mass399.20
IUPAC Name1-(3-chlorophenyl)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]cycloheptan-1-ol
SMILESCOc1ccc(C=C2CCCCC(CN(C)C)C2(O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C24H30ClNO2/c1-26(2)17-21-8-5-4-7-19(15-18-11-13-23(28-3)14-12-18)24(21,27)20-9-6-10-22(25)16-20/h6,9-16,21,27H,4-5,7-8,17H2,1-3H3
InChIKeyGKHJUHDNYBAIFU-UHFFFAOYSA-N
XLogP5.37
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.96
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]cycloheptan-1-ol?
The IUPAC name of 1-(3-chlorophenyl)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]cycloheptan-1-ol (CID 69339711) is 1-(3-chlorophenyl)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]cycloheptan-1-ol.
What is the SMILES notation for 1-(3-chlorophenyl)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]cycloheptan-1-ol?
The canonical SMILES for 1-(3-chlorophenyl)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]cycloheptan-1-ol is COc1ccc(C=C2CCCCC(CN(C)C)C2(O)c2cccc(Cl)c2)cc1.
What is the InChIKey of 1-(3-chlorophenyl)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]cycloheptan-1-ol?
The InChIKey is GKHJUHDNYBAIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClNO2/c1-26(2)17-21-8-5-4-7-19(15-18-11-13-23(28-3)14-12-18)24(21,27)20-9-6-10-22(25)16-20/h6,9-16,21,27H,4-5,7-8,17H2,1-3H3.
What are the key properties of 1-(3-chlorophenyl)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]cycloheptan-1-ol?
1-(3-chlorophenyl)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]cycloheptan-1-ol has a molecular weight of 399.96 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]cycloheptan-1-ol is sourced from PubChem (CID 69339711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).