1-(3,4-dimethoxyphenyl)-6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexan-1-one

C24H33NO4 — CID 10408648

IUPAC1-(3,4-dimethoxyphenyl)-6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexan-1-one
SMILESCCN(CCCCCC(=O)c1ccc(OC)c(OC)c1)Cc1ccccc1OC
InChIInChI=1S/C24H33NO4/c1-5-25(18-20-11-8-9-13-22(20)27-2)16-10-6-7-12-21(26)19-14-15-23(28-3)24(17-19)29-4/h8-9,11,13-15,17H,5-7,10,12,16,18H2,1-4H3
InChIKeyRTNGBTCZDTVPTB-UHFFFAOYSA-N
MW399.53 g/mol
LogP4.98
Rot. Bonds13

About 1-(3,4-dimethoxyphenyl)-6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexan-1-one

1-(3,4-dimethoxyphenyl)-6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexan-1-one (PubChem CID 10408648) has the molecular formula C24H33NO4 and a molecular weight of 399.53 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexan-1-one.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexan-1-one
PubChem CID10408648
Molecular FormulaC24H33NO4
Molecular Weight399.53 g/mol
Exact Mass399.24
IUPAC Name1-(3,4-dimethoxyphenyl)-6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexan-1-one
SMILESCCN(CCCCCC(=O)c1ccc(OC)c(OC)c1)Cc1ccccc1OC
InChIInChI=1S/C24H33NO4/c1-5-25(18-20-11-8-9-13-22(20)27-2)16-10-6-7-12-21(26)19-14-15-23(28-3)24(17-19)29-4/h8-9,11,13-15,17H,5-7,10,12,16,18H2,1-4H3
InChIKeyRTNGBTCZDTVPTB-UHFFFAOYSA-N
XLogP4.98
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 54.98
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 1-(3,4-dimethoxyphenyl)-6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexan-1-one?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexan-1-one (CID 10408648) is 1-(3,4-dimethoxyphenyl)-6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexan-1-one.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexan-1-one?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexan-1-one is CCN(CCCCCC(=O)c1ccc(OC)c(OC)c1)Cc1ccccc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexan-1-one?
The InChIKey is RTNGBTCZDTVPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO4/c1-5-25(18-20-11-8-9-13-22(20)27-2)16-10-6-7-12-21(26)19-14-15-23(28-3)24(17-19)29-4/h8-9,11,13-15,17H,5-7,10,12,16,18H2,1-4H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexan-1-one?
1-(3,4-dimethoxyphenyl)-6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexan-1-one has a molecular weight of 399.53 g/mol, XLogP of 4.98, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexan-1-one is sourced from PubChem (CID 10408648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).