2-(3-ethoxyphenyl)-5-[1-(3-ethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanal

C27H39NO3 — CID 88641915

IUPAC2-(3-ethoxyphenyl)-5-[1-(3-ethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanal
SMILESCCOc1cccc(C(C)N(C)CCCC(C=O)(c2cccc(OCC)c2)C(C)C)c1
InChIInChI=1S/C27H39NO3/c1-7-30-25-14-9-12-23(18-25)22(5)28(6)17-11-16-27(20-29,21(3)4)24-13-10-15-26(19-24)31-8-2/h9-10,12-15,18-22H,7-8,11,16-17H2,1-6H3
InChIKeyKHZTWXLRDRNJON-UHFFFAOYSA-N
MW425.61 g/mol
LogP6.05
Rot. Bonds13

About 2-(3-ethoxyphenyl)-5-[1-(3-ethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanal

2-(3-ethoxyphenyl)-5-[1-(3-ethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanal (PubChem CID 88641915) has the molecular formula C27H39NO3 and a molecular weight of 425.61 g/mol. Its IUPAC name is 2-(3-ethoxyphenyl)-5-[1-(3-ethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanal.

Molecular Properties

Compound Name2-(3-ethoxyphenyl)-5-[1-(3-ethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanal
PubChem CID88641915
Molecular FormulaC27H39NO3
Molecular Weight425.61 g/mol
Exact Mass425.29
IUPAC Name2-(3-ethoxyphenyl)-5-[1-(3-ethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanal
SMILESCCOc1cccc(C(C)N(C)CCCC(C=O)(c2cccc(OCC)c2)C(C)C)c1
InChIInChI=1S/C27H39NO3/c1-7-30-25-14-9-12-23(18-25)22(5)28(6)17-11-16-27(20-29,21(3)4)24-13-10-15-26(19-24)31-8-2/h9-10,12-15,18-22H,7-8,11,16-17H2,1-6H3
InChIKeyKHZTWXLRDRNJON-UHFFFAOYSA-N
XLogP6.05
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.61
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxyphenyl)-5-[1-(3-ethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanal?
The IUPAC name of 2-(3-ethoxyphenyl)-5-[1-(3-ethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanal (CID 88641915) is 2-(3-ethoxyphenyl)-5-[1-(3-ethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanal.
What is the SMILES notation for 2-(3-ethoxyphenyl)-5-[1-(3-ethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanal?
The canonical SMILES for 2-(3-ethoxyphenyl)-5-[1-(3-ethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanal is CCOc1cccc(C(C)N(C)CCCC(C=O)(c2cccc(OCC)c2)C(C)C)c1.
What is the InChIKey of 2-(3-ethoxyphenyl)-5-[1-(3-ethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanal?
The InChIKey is KHZTWXLRDRNJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO3/c1-7-30-25-14-9-12-23(18-25)22(5)28(6)17-11-16-27(20-29,21(3)4)24-13-10-15-26(19-24)31-8-2/h9-10,12-15,18-22H,7-8,11,16-17H2,1-6H3.
What are the key properties of 2-(3-ethoxyphenyl)-5-[1-(3-ethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanal?
2-(3-ethoxyphenyl)-5-[1-(3-ethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanal has a molecular weight of 425.61 g/mol, XLogP of 6.05, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxyphenyl)-5-[1-(3-ethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanal is sourced from PubChem (CID 88641915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).