2-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5,6-dimethoxy-2,3-dihydroinden-1-one

C25H33NO4 — CID 11742369

IUPAC2-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
SMILESCCN(CCCCC1Cc2cc(OC)c(OC)cc2C1=O)Cc1ccccc1OC
InChIInChI=1S/C25H33NO4/c1-5-26(17-19-11-6-7-12-22(19)28-2)13-9-8-10-18-14-20-15-23(29-3)24(30-4)16-21(20)25(18)27/h6-7,11-12,15-16,18H,5,8-10,13-14,17H2,1-4H3
InChIKeyINXRDTYXVGUGFN-UHFFFAOYSA-N
MW411.54 g/mol
LogP4.76
Rot. Bonds11

About 2-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5,6-dimethoxy-2,3-dihydroinden-1-one

2-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5,6-dimethoxy-2,3-dihydroinden-1-one (PubChem CID 11742369) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol. Its IUPAC name is 2-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5,6-dimethoxy-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
PubChem CID11742369
Molecular FormulaC25H33NO4
Molecular Weight411.54 g/mol
Exact Mass411.24
IUPAC Name2-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
SMILESCCN(CCCCC1Cc2cc(OC)c(OC)cc2C1=O)Cc1ccccc1OC
InChIInChI=1S/C25H33NO4/c1-5-26(17-19-11-6-7-12-22(19)28-2)13-9-8-10-18-14-20-15-23(29-3)24(30-4)16-21(20)25(18)27/h6-7,11-12,15-16,18H,5,8-10,13-14,17H2,1-4H3
InChIKeyINXRDTYXVGUGFN-UHFFFAOYSA-N
XLogP4.76
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
The IUPAC name of 2-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5,6-dimethoxy-2,3-dihydroinden-1-one (CID 11742369) is 2-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5,6-dimethoxy-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
The canonical SMILES for 2-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5,6-dimethoxy-2,3-dihydroinden-1-one is CCN(CCCCC1Cc2cc(OC)c(OC)cc2C1=O)Cc1ccccc1OC.
What is the InChIKey of 2-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
The InChIKey is INXRDTYXVGUGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO4/c1-5-26(17-19-11-6-7-12-22(19)28-2)13-9-8-10-18-14-20-15-23(29-3)24(30-4)16-21(20)25(18)27/h6-7,11-12,15-16,18H,5,8-10,13-14,17H2,1-4H3.
What are the key properties of 2-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
2-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5,6-dimethoxy-2,3-dihydroinden-1-one has a molecular weight of 411.54 g/mol, XLogP of 4.76, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5,6-dimethoxy-2,3-dihydroinden-1-one is sourced from PubChem (CID 11742369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).