2-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]phenyl]-8-methoxy-5,7-bis(phenylmethoxy)chromen-4-one

C45H46N2O5 — CID 174322334

IUPAC2-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]phenyl]-8-methoxy-5,7-bis(phenylmethoxy)chromen-4-one
SMILESCOc1c(OCc2ccccc2)cc(OCc2ccccc2)c2c(=O)cc(-c3ccc(N(C)CCC4CCN(Cc5ccccc5)CC4)cc3)oc12
InChIInChI=1S/C45H46N2O5/c1-46(25-22-33-23-26-47(27-24-33)30-34-12-6-3-7-13-34)38-20-18-37(19-21-38)40-28-39(48)43-41(50-31-35-14-8-4-9-15-35)29-42(44(49-2)45(43)52-40)51-32-36-16-10-5-11-17-36/h3-21,28-29,33H,22-27,30-32H2,1-2H3
InChIKeyGIOFQMLDYWVAOZ-UHFFFAOYSA-N
MW694.87 g/mol
LogP9.37
Rot. Bonds14

About 2-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]phenyl]-8-methoxy-5,7-bis(phenylmethoxy)chromen-4-one

2-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]phenyl]-8-methoxy-5,7-bis(phenylmethoxy)chromen-4-one (PubChem CID 174322334) has the molecular formula C45H46N2O5 and a molecular weight of 694.87 g/mol. Its IUPAC name is 2-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]phenyl]-8-methoxy-5,7-bis(phenylmethoxy)chromen-4-one.

Molecular Properties

Compound Name2-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]phenyl]-8-methoxy-5,7-bis(phenylmethoxy)chromen-4-one
PubChem CID174322334
Molecular FormulaC45H46N2O5
Molecular Weight694.87 g/mol
Exact Mass694.34
IUPAC Name2-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]phenyl]-8-methoxy-5,7-bis(phenylmethoxy)chromen-4-one
SMILESCOc1c(OCc2ccccc2)cc(OCc2ccccc2)c2c(=O)cc(-c3ccc(N(C)CCC4CCN(Cc5ccccc5)CC4)cc3)oc12
InChIInChI=1S/C45H46N2O5/c1-46(25-22-33-23-26-47(27-24-33)30-34-12-6-3-7-13-34)38-20-18-37(19-21-38)40-28-39(48)43-41(50-31-35-14-8-4-9-15-35)29-42(44(49-2)45(43)52-40)51-32-36-16-10-5-11-17-36/h3-21,28-29,33H,22-27,30-32H2,1-2H3
InChIKeyGIOFQMLDYWVAOZ-UHFFFAOYSA-N
XLogP9.37
TPSA64.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.87
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]phenyl]-8-methoxy-5,7-bis(phenylmethoxy)chromen-4-one with MolForge

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Related Compounds

8-methoxy-2-[4-[methyl-[methyl(3-piperidin-1-ylpropyl)amino]amino]phenyl]-5,7-bis(phenylmethoxy)chromen-4-one
CID 164861365
2-[4-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]butyl-methylamino]phenyl]-7-hydroxy-8-methoxychromen-4-one
CID 171546153
8-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]phenyl]-2,2-diphenyl-[1,3]dioxolo[4,5-h]chromen-6-one
CID 171546152
7,8-dimethoxy-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)chromen-4-one
CID 178187643
2-[4-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]butyl-methylamino]phenyl]-3,7-dihydroxy-8-methoxychromen-4-one
CID 164861320
2-(4-chlorophenyl)-7-methoxy-5-phenylmethoxychromen-4-one
CID 141293952
[4-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl] 4-benzylpiperazine-1-carboxylate
CID 118728182
O-[4-(5,6-dimethoxy-4-oxo-7-phenylmethoxychromen-2-yl)phenyl] methanethioate
CID 19358648
2-(4-chlorophenyl)-5,7,8-trimethoxychromen-4-one
CID 86239579
5,7-bis(phenylmethoxy)-2-(4-phenylmethoxyphenyl)chromen-4-one
CID 11180247
7-hydroxy-8-methoxy-2-[4-[methyl(2-piperidin-1-ylethyl)amino]phenyl]chromen-4-one
CID 164861295
4-benzyl-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidine
CID 1376263

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]phenyl]-8-methoxy-5,7-bis(phenylmethoxy)chromen-4-one?
The IUPAC name of 2-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]phenyl]-8-methoxy-5,7-bis(phenylmethoxy)chromen-4-one (CID 174322334) is 2-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]phenyl]-8-methoxy-5,7-bis(phenylmethoxy)chromen-4-one.
What is the SMILES notation for 2-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]phenyl]-8-methoxy-5,7-bis(phenylmethoxy)chromen-4-one?
The canonical SMILES for 2-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]phenyl]-8-methoxy-5,7-bis(phenylmethoxy)chromen-4-one is COc1c(OCc2ccccc2)cc(OCc2ccccc2)c2c(=O)cc(-c3ccc(N(C)CCC4CCN(Cc5ccccc5)CC4)cc3)oc12.
What is the InChIKey of 2-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]phenyl]-8-methoxy-5,7-bis(phenylmethoxy)chromen-4-one?
The InChIKey is GIOFQMLDYWVAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46N2O5/c1-46(25-22-33-23-26-47(27-24-33)30-34-12-6-3-7-13-34)38-20-18-37(19-21-38)40-28-39(48)43-41(50-31-35-14-8-4-9-15-35)29-42(44(49-2)45(43)52-40)51-32-36-16-10-5-11-17-36/h3-21,28-29,33H,22-27,30-32H2,1-2H3.
What are the key properties of 2-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]phenyl]-8-methoxy-5,7-bis(phenylmethoxy)chromen-4-one?
2-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]phenyl]-8-methoxy-5,7-bis(phenylmethoxy)chromen-4-one has a molecular weight of 694.87 g/mol, XLogP of 9.37, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]phenyl]-8-methoxy-5,7-bis(phenylmethoxy)chromen-4-one is sourced from PubChem (CID 174322334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).