2-[4-[4-[ethyl-[(2-methylphenyl)methyl]amino]butyl-methylamino]phenyl]-7-hydroxy-8-methoxy-3-methylchromen-4-one

C32H38N2O4 — CID 165142373

IUPAC2-[4-[4-[ethyl-[(2-methylphenyl)methyl]amino]butyl-methylamino]phenyl]-7-hydroxy-8-methoxy-3-methylchromen-4-one
SMILESCCN(CCCCN(C)c1ccc(-c2oc3c(OC)c(O)ccc3c(=O)c2C)cc1)Cc1ccccc1C
InChIInChI=1S/C32H38N2O4/c1-6-34(21-25-12-8-7-11-22(25)2)20-10-9-19-33(4)26-15-13-24(14-16-26)30-23(3)29(36)27-17-18-28(35)32(37-5)31(27)38-30/h7-8,11-18,35H,6,9-10,19-21H2,1-5H3
InChIKeyRTECNQVLXPRDSH-UHFFFAOYSA-N
MW514.67 g/mol
LogP6.53
Rot. Bonds11

About 2-[4-[4-[ethyl-[(2-methylphenyl)methyl]amino]butyl-methylamino]phenyl]-7-hydroxy-8-methoxy-3-methylchromen-4-one

2-[4-[4-[ethyl-[(2-methylphenyl)methyl]amino]butyl-methylamino]phenyl]-7-hydroxy-8-methoxy-3-methylchromen-4-one (PubChem CID 165142373) has the molecular formula C32H38N2O4 and a molecular weight of 514.67 g/mol. Its IUPAC name is 2-[4-[4-[ethyl-[(2-methylphenyl)methyl]amino]butyl-methylamino]phenyl]-7-hydroxy-8-methoxy-3-methylchromen-4-one.

Molecular Properties

Compound Name2-[4-[4-[ethyl-[(2-methylphenyl)methyl]amino]butyl-methylamino]phenyl]-7-hydroxy-8-methoxy-3-methylchromen-4-one
PubChem CID165142373
Molecular FormulaC32H38N2O4
Molecular Weight514.67 g/mol
Exact Mass514.28
IUPAC Name2-[4-[4-[ethyl-[(2-methylphenyl)methyl]amino]butyl-methylamino]phenyl]-7-hydroxy-8-methoxy-3-methylchromen-4-one
SMILESCCN(CCCCN(C)c1ccc(-c2oc3c(OC)c(O)ccc3c(=O)c2C)cc1)Cc1ccccc1C
InChIInChI=1S/C32H38N2O4/c1-6-34(21-25-12-8-7-11-22(25)2)20-10-9-19-33(4)26-15-13-24(14-16-26)30-23(3)29(36)27-17-18-28(35)32(37-5)31(27)38-30/h7-8,11-18,35H,6,9-10,19-21H2,1-5H3
InChIKeyRTECNQVLXPRDSH-UHFFFAOYSA-N
XLogP6.53
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[ethyl-[(2-methylphenyl)methyl]amino]butyl-methylamino]phenyl]-7-hydroxy-8-methoxy-3-methylchromen-4-one?
The IUPAC name of 2-[4-[4-[ethyl-[(2-methylphenyl)methyl]amino]butyl-methylamino]phenyl]-7-hydroxy-8-methoxy-3-methylchromen-4-one (CID 165142373) is 2-[4-[4-[ethyl-[(2-methylphenyl)methyl]amino]butyl-methylamino]phenyl]-7-hydroxy-8-methoxy-3-methylchromen-4-one.
What is the SMILES notation for 2-[4-[4-[ethyl-[(2-methylphenyl)methyl]amino]butyl-methylamino]phenyl]-7-hydroxy-8-methoxy-3-methylchromen-4-one?
The canonical SMILES for 2-[4-[4-[ethyl-[(2-methylphenyl)methyl]amino]butyl-methylamino]phenyl]-7-hydroxy-8-methoxy-3-methylchromen-4-one is CCN(CCCCN(C)c1ccc(-c2oc3c(OC)c(O)ccc3c(=O)c2C)cc1)Cc1ccccc1C.
What is the InChIKey of 2-[4-[4-[ethyl-[(2-methylphenyl)methyl]amino]butyl-methylamino]phenyl]-7-hydroxy-8-methoxy-3-methylchromen-4-one?
The InChIKey is RTECNQVLXPRDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O4/c1-6-34(21-25-12-8-7-11-22(25)2)20-10-9-19-33(4)26-15-13-24(14-16-26)30-23(3)29(36)27-17-18-28(35)32(37-5)31(27)38-30/h7-8,11-18,35H,6,9-10,19-21H2,1-5H3.
What are the key properties of 2-[4-[4-[ethyl-[(2-methylphenyl)methyl]amino]butyl-methylamino]phenyl]-7-hydroxy-8-methoxy-3-methylchromen-4-one?
2-[4-[4-[ethyl-[(2-methylphenyl)methyl]amino]butyl-methylamino]phenyl]-7-hydroxy-8-methoxy-3-methylchromen-4-one has a molecular weight of 514.67 g/mol, XLogP of 6.53, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[ethyl-[(2-methylphenyl)methyl]amino]butyl-methylamino]phenyl]-7-hydroxy-8-methoxy-3-methylchromen-4-one is sourced from PubChem (CID 165142373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).