[[2,6-bis(4-methoxyphenyl)-1-methylpiperidin-4-ylidene]amino] 3-hydroxybenzoate

C27H28N2O5 — CID 73350897

IUPAC[[2,6-bis(4-methoxyphenyl)-1-methylpiperidin-4-ylidene]amino] 3-hydroxybenzoate
SMILESCOc1ccc(C2CC(=NOC(=O)c3cccc(O)c3)CC(c3ccc(OC)cc3)N2C)cc1
InChIInChI=1S/C27H28N2O5/c1-29-25(18-7-11-23(32-2)12-8-18)16-21(17-26(29)19-9-13-24(33-3)14-10-19)28-34-27(31)20-5-4-6-22(30)15-20/h4-15,25-26,30H,16-17H2,1-3H3
InChIKeyNFSCLTIHORFHGG-UHFFFAOYSA-N
MW460.53 g/mol
LogP5.13
Rot. Bonds6

About [[2,6-bis(4-methoxyphenyl)-1-methylpiperidin-4-ylidene]amino] 3-hydroxybenzoate

[[2,6-bis(4-methoxyphenyl)-1-methylpiperidin-4-ylidene]amino] 3-hydroxybenzoate (PubChem CID 73350897) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is [[2,6-bis(4-methoxyphenyl)-1-methylpiperidin-4-ylidene]amino] 3-hydroxybenzoate.

Molecular Properties

Compound Name[[2,6-bis(4-methoxyphenyl)-1-methylpiperidin-4-ylidene]amino] 3-hydroxybenzoate
PubChem CID73350897
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name[[2,6-bis(4-methoxyphenyl)-1-methylpiperidin-4-ylidene]amino] 3-hydroxybenzoate
SMILESCOc1ccc(C2CC(=NOC(=O)c3cccc(O)c3)CC(c3ccc(OC)cc3)N2C)cc1
InChIInChI=1S/C27H28N2O5/c1-29-25(18-7-11-23(32-2)12-8-18)16-21(17-26(29)19-9-13-24(33-3)14-10-19)28-34-27(31)20-5-4-6-22(30)15-20/h4-15,25-26,30H,16-17H2,1-3H3
InChIKeyNFSCLTIHORFHGG-UHFFFAOYSA-N
XLogP5.13
TPSA80.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[2,6-bis(4-methoxyphenyl)-1-methylpiperidin-4-ylidene]amino] 3-hydroxybenzoate?
The IUPAC name of [[2,6-bis(4-methoxyphenyl)-1-methylpiperidin-4-ylidene]amino] 3-hydroxybenzoate (CID 73350897) is [[2,6-bis(4-methoxyphenyl)-1-methylpiperidin-4-ylidene]amino] 3-hydroxybenzoate.
What is the SMILES notation for [[2,6-bis(4-methoxyphenyl)-1-methylpiperidin-4-ylidene]amino] 3-hydroxybenzoate?
The canonical SMILES for [[2,6-bis(4-methoxyphenyl)-1-methylpiperidin-4-ylidene]amino] 3-hydroxybenzoate is COc1ccc(C2CC(=NOC(=O)c3cccc(O)c3)CC(c3ccc(OC)cc3)N2C)cc1.
What is the InChIKey of [[2,6-bis(4-methoxyphenyl)-1-methylpiperidin-4-ylidene]amino] 3-hydroxybenzoate?
The InChIKey is NFSCLTIHORFHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-29-25(18-7-11-23(32-2)12-8-18)16-21(17-26(29)19-9-13-24(33-3)14-10-19)28-34-27(31)20-5-4-6-22(30)15-20/h4-15,25-26,30H,16-17H2,1-3H3.
What are the key properties of [[2,6-bis(4-methoxyphenyl)-1-methylpiperidin-4-ylidene]amino] 3-hydroxybenzoate?
[[2,6-bis(4-methoxyphenyl)-1-methylpiperidin-4-ylidene]amino] 3-hydroxybenzoate has a molecular weight of 460.53 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[2,6-bis(4-methoxyphenyl)-1-methylpiperidin-4-ylidene]amino] 3-hydroxybenzoate is sourced from PubChem (CID 73350897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).