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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Related Compounds

2-[4-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propyl-methylamino]phenyl]-7-(hydroxymethyl)-3,8-dimethoxychromen-4-one
CID 170778888
2-[4-[4-(3-aminopropylamino)butyl-methylamino]phenyl]-3,7-dihydroxy-8-methoxychromen-4-one
CID 164861345
2-[4-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]butyl-methylamino]phenyl]-3,7-dihydroxy-8-methoxychromen-4-one
CID 164861320
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
7-hydroxy-2-(4-methoxyphenyl)-3-methyl-4-oxochromene-8-carbaldehyde
CID 46236305
3,7-dihydroxy-8-methoxy-2-[4-(4-phosphanylbutyl)phenyl]chromen-4-one
CID 164597648
7-hydroxy-8-methoxy-2-[4-[methyl(2-piperidin-1-ylethyl)amino]phenyl]chromen-4-one
CID 164861295
8-ethyl-3-methyl-2-phenylchromen-4-one
CID 59679615
N'-ethyl-N'-[(2-methylphenyl)methyl]pentane-1,5-diamine
CID 54965709
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
3,7-dihydroxy-5-methoxy-6,8-dimethyl-2-phenylchromen-4-one
CID 140843244

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).