2-[4-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]butyl-methylamino]phenyl]-3,7-dihydroxy-8-methoxychromen-4-one

C36H45N3O5 — CID 164861320

IUPAC2-[4-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]butyl-methylamino]phenyl]-3,7-dihydroxy-8-methoxychromen-4-one
SMILESCOc1c(O)ccc2c(=O)c(O)c(-c3ccc(N(C)CCCCN(C)CCC4CCN(Cc5ccccc5)CC4)cc3)oc12
InChIInChI=1S/C36H45N3O5/c1-37(22-17-26-18-23-39(24-19-26)25-27-9-5-4-6-10-27)20-7-8-21-38(2)29-13-11-28(12-14-29)34-33(42)32(41)30-15-16-31(40)36(43-3)35(30)44-34/h4-6,9-16,26,40,42H,7-8,17-25H2,1-3H3
InChIKeyOFVGLDMXZDWEGH-UHFFFAOYSA-N
MW599.77 g/mol
LogP6.33
Rot. Bonds13

About 2-[4-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]butyl-methylamino]phenyl]-3,7-dihydroxy-8-methoxychromen-4-one

2-[4-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]butyl-methylamino]phenyl]-3,7-dihydroxy-8-methoxychromen-4-one (PubChem CID 164861320) has the molecular formula C36H45N3O5 and a molecular weight of 599.77 g/mol. Its IUPAC name is 2-[4-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]butyl-methylamino]phenyl]-3,7-dihydroxy-8-methoxychromen-4-one.

Molecular Properties

Compound Name2-[4-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]butyl-methylamino]phenyl]-3,7-dihydroxy-8-methoxychromen-4-one
PubChem CID164861320
Molecular FormulaC36H45N3O5
Molecular Weight599.77 g/mol
Exact Mass599.34
IUPAC Name2-[4-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]butyl-methylamino]phenyl]-3,7-dihydroxy-8-methoxychromen-4-one
SMILESCOc1c(O)ccc2c(=O)c(O)c(-c3ccc(N(C)CCCCN(C)CCC4CCN(Cc5ccccc5)CC4)cc3)oc12
InChIInChI=1S/C36H45N3O5/c1-37(22-17-26-18-23-39(24-19-26)25-27-9-5-4-6-10-27)20-7-8-21-38(2)29-13-11-28(12-14-29)34-33(42)32(41)30-15-16-31(40)36(43-3)35(30)44-34/h4-6,9-16,26,40,42H,7-8,17-25H2,1-3H3
InChIKeyOFVGLDMXZDWEGH-UHFFFAOYSA-N
XLogP6.33
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.77
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]butyl-methylamino]phenyl]-7-hydroxy-8-methoxychromen-4-one
CID 171546153
3,7-dihydroxy-8-methoxy-2-[4-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]butyl]phenyl]chromen-4-one
CID 164861216
2-[4-[4-(3-aminopropylamino)butyl-methylamino]phenyl]-3,7-dihydroxy-8-methoxychromen-4-one
CID 164861345
2-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]phenyl]-8-methoxy-5,7-bis(phenylmethoxy)chromen-4-one
CID 174322334
2-[4-[4-[(2,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-methylamino]butyl-methylamino]phenyl]-7-hydroxy-3,8-dimethoxychromen-4-one
CID 164861311
8-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]phenyl]-2,2-diphenyl-[1,3]dioxolo[4,5-h]chromen-6-one
CID 171546152
3,7-dihydroxy-8-methoxy-2-[4-(4-phosphanylbutyl)phenyl]chromen-4-one
CID 164597648
N-[2-(1-benzylpiperidin-4-yl)ethyl]-N-methyl-2-phenylacetamide
CID 11163946
N-[2-(1-benzylpiperidin-4-yl)ethyl]-N-methylbenzamide
CID 10019926
N-[2-(1-benzylpiperidin-4-yl)ethyl]-N-methylbenzamide;hydrochloride
CID 14096792
2-[(1-benzylpiperidin-4-yl)-methylamino]phenol
CID 57245914
3,7-dihydroxy-8-methyl-2-phenylchromen-4-one
CID 178063464

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]butyl-methylamino]phenyl]-3,7-dihydroxy-8-methoxychromen-4-one?
The IUPAC name of 2-[4-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]butyl-methylamino]phenyl]-3,7-dihydroxy-8-methoxychromen-4-one (CID 164861320) is 2-[4-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]butyl-methylamino]phenyl]-3,7-dihydroxy-8-methoxychromen-4-one.
What is the SMILES notation for 2-[4-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]butyl-methylamino]phenyl]-3,7-dihydroxy-8-methoxychromen-4-one?
The canonical SMILES for 2-[4-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]butyl-methylamino]phenyl]-3,7-dihydroxy-8-methoxychromen-4-one is COc1c(O)ccc2c(=O)c(O)c(-c3ccc(N(C)CCCCN(C)CCC4CCN(Cc5ccccc5)CC4)cc3)oc12.
What is the InChIKey of 2-[4-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]butyl-methylamino]phenyl]-3,7-dihydroxy-8-methoxychromen-4-one?
The InChIKey is OFVGLDMXZDWEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N3O5/c1-37(22-17-26-18-23-39(24-19-26)25-27-9-5-4-6-10-27)20-7-8-21-38(2)29-13-11-28(12-14-29)34-33(42)32(41)30-15-16-31(40)36(43-3)35(30)44-34/h4-6,9-16,26,40,42H,7-8,17-25H2,1-3H3.
What are the key properties of 2-[4-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]butyl-methylamino]phenyl]-3,7-dihydroxy-8-methoxychromen-4-one?
2-[4-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]butyl-methylamino]phenyl]-3,7-dihydroxy-8-methoxychromen-4-one has a molecular weight of 599.77 g/mol, XLogP of 6.33, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]butyl-methylamino]phenyl]-3,7-dihydroxy-8-methoxychromen-4-one is sourced from PubChem (CID 164861320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).