2-[4-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propyl-methylamino]phenyl]-7-(hydroxymethyl)-3,8-dimethoxychromen-4-one

C32H38N2O6 — CID 170778888

IUPAC2-[4-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propyl-methylamino]phenyl]-7-(hydroxymethyl)-3,8-dimethoxychromen-4-one
SMILESCCN(CCCN(C)c1ccc(-c2oc3c(OC)c(CO)ccc3c(=O)c2OC)cc1)Cc1ccccc1OC
InChIInChI=1S/C32H38N2O6/c1-6-34(20-23-10-7-8-11-27(23)37-3)19-9-18-33(2)25-15-12-22(13-16-25)30-32(39-5)28(36)26-17-14-24(21-35)29(38-4)31(26)40-30/h7-8,10-17,35H,6,9,18-21H2,1-5H3
InChIKeyFYYLEYCJNMQVKZ-UHFFFAOYSA-N
MW546.66 g/mol
LogP5.33
Rot. Bonds13

About 2-[4-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propyl-methylamino]phenyl]-7-(hydroxymethyl)-3,8-dimethoxychromen-4-one

2-[4-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propyl-methylamino]phenyl]-7-(hydroxymethyl)-3,8-dimethoxychromen-4-one (PubChem CID 170778888) has the molecular formula C32H38N2O6 and a molecular weight of 546.66 g/mol. Its IUPAC name is 2-[4-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propyl-methylamino]phenyl]-7-(hydroxymethyl)-3,8-dimethoxychromen-4-one.

Molecular Properties

Compound Name2-[4-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propyl-methylamino]phenyl]-7-(hydroxymethyl)-3,8-dimethoxychromen-4-one
PubChem CID170778888
Molecular FormulaC32H38N2O6
Molecular Weight546.66 g/mol
Exact Mass546.27
IUPAC Name2-[4-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propyl-methylamino]phenyl]-7-(hydroxymethyl)-3,8-dimethoxychromen-4-one
SMILESCCN(CCCN(C)c1ccc(-c2oc3c(OC)c(CO)ccc3c(=O)c2OC)cc1)Cc1ccccc1OC
InChIInChI=1S/C32H38N2O6/c1-6-34(20-23-10-7-8-11-27(23)37-3)19-9-18-33(2)25-15-12-22(13-16-25)30-32(39-5)28(36)26-17-14-24(21-35)29(38-4)31(26)40-30/h7-8,10-17,35H,6,9,18-21H2,1-5H3
InChIKeyFYYLEYCJNMQVKZ-UHFFFAOYSA-N
XLogP5.33
TPSA84.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.66
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propyl-methylamino]phenyl]-7-(hydroxymethyl)-3,8-dimethoxychromen-4-one?
The IUPAC name of 2-[4-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propyl-methylamino]phenyl]-7-(hydroxymethyl)-3,8-dimethoxychromen-4-one (CID 170778888) is 2-[4-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propyl-methylamino]phenyl]-7-(hydroxymethyl)-3,8-dimethoxychromen-4-one.
What is the SMILES notation for 2-[4-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propyl-methylamino]phenyl]-7-(hydroxymethyl)-3,8-dimethoxychromen-4-one?
The canonical SMILES for 2-[4-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propyl-methylamino]phenyl]-7-(hydroxymethyl)-3,8-dimethoxychromen-4-one is CCN(CCCN(C)c1ccc(-c2oc3c(OC)c(CO)ccc3c(=O)c2OC)cc1)Cc1ccccc1OC.
What is the InChIKey of 2-[4-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propyl-methylamino]phenyl]-7-(hydroxymethyl)-3,8-dimethoxychromen-4-one?
The InChIKey is FYYLEYCJNMQVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O6/c1-6-34(20-23-10-7-8-11-27(23)37-3)19-9-18-33(2)25-15-12-22(13-16-25)30-32(39-5)28(36)26-17-14-24(21-35)29(38-4)31(26)40-30/h7-8,10-17,35H,6,9,18-21H2,1-5H3.
What are the key properties of 2-[4-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propyl-methylamino]phenyl]-7-(hydroxymethyl)-3,8-dimethoxychromen-4-one?
2-[4-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propyl-methylamino]phenyl]-7-(hydroxymethyl)-3,8-dimethoxychromen-4-one has a molecular weight of 546.66 g/mol, XLogP of 5.33, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propyl-methylamino]phenyl]-7-(hydroxymethyl)-3,8-dimethoxychromen-4-one is sourced from PubChem (CID 170778888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).