N-ethyl-2,6-bis[4-(4-formyl-3-methoxyphenoxy)butanoylamino]hexanamide

C32H43N3O9 — CID 134942745

IUPACN-ethyl-2,6-bis[4-(4-formyl-3-methoxyphenoxy)butanoylamino]hexanamide
SMILESCCNC(=O)C(CCCCNC(=O)CCCOc1ccc(C=O)c(OC)c1)NC(=O)CCCOc1ccc(C=O)c(OC)c1
InChIInChI=1S/C32H43N3O9/c1-4-33-32(40)27(35-31(39)11-8-18-44-26-15-13-24(22-37)29(20-26)42-3)9-5-6-16-34-30(38)10-7-17-43-25-14-12-23(21-36)28(19-25)41-2/h12-15,19-22,27H,4-11,16-18H2,1-3H3,(H,33,40)(H,34,38)(H,35,39)
InChIKeyBPBYQNKSKHMDOH-UHFFFAOYSA-N
MW613.71 g/mol
LogP3.25
Rot. Bonds22

About N-ethyl-2,6-bis[4-(4-formyl-3-methoxyphenoxy)butanoylamino]hexanamide

N-ethyl-2,6-bis[4-(4-formyl-3-methoxyphenoxy)butanoylamino]hexanamide (PubChem CID 134942745) has the molecular formula C32H43N3O9 and a molecular weight of 613.71 g/mol. Its IUPAC name is N-ethyl-2,6-bis[4-(4-formyl-3-methoxyphenoxy)butanoylamino]hexanamide.

Molecular Properties

Compound NameN-ethyl-2,6-bis[4-(4-formyl-3-methoxyphenoxy)butanoylamino]hexanamide
PubChem CID134942745
Molecular FormulaC32H43N3O9
Molecular Weight613.71 g/mol
Exact Mass613.30
IUPAC NameN-ethyl-2,6-bis[4-(4-formyl-3-methoxyphenoxy)butanoylamino]hexanamide
SMILESCCNC(=O)C(CCCCNC(=O)CCCOc1ccc(C=O)c(OC)c1)NC(=O)CCCOc1ccc(C=O)c(OC)c1
InChIInChI=1S/C32H43N3O9/c1-4-33-32(40)27(35-31(39)11-8-18-44-26-15-13-24(22-37)29(20-26)42-3)9-5-6-16-34-30(38)10-7-17-43-25-14-12-23(21-36)28(19-25)41-2/h12-15,19-22,27H,4-11,16-18H2,1-3H3,(H,33,40)(H,34,38)(H,35,39)
InChIKeyBPBYQNKSKHMDOH-UHFFFAOYSA-N
XLogP3.25
TPSA158.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.71
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-ethyl-2,6-bis[4-(4-formyl-3-methoxyphenoxy)butanoylamino]hexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2,6-bis[4-(4-formyl-3-methoxyphenoxy)butanoylamino]hexanamide?
The IUPAC name of N-ethyl-2,6-bis[4-(4-formyl-3-methoxyphenoxy)butanoylamino]hexanamide (CID 134942745) is N-ethyl-2,6-bis[4-(4-formyl-3-methoxyphenoxy)butanoylamino]hexanamide.
What is the SMILES notation for N-ethyl-2,6-bis[4-(4-formyl-3-methoxyphenoxy)butanoylamino]hexanamide?
The canonical SMILES for N-ethyl-2,6-bis[4-(4-formyl-3-methoxyphenoxy)butanoylamino]hexanamide is CCNC(=O)C(CCCCNC(=O)CCCOc1ccc(C=O)c(OC)c1)NC(=O)CCCOc1ccc(C=O)c(OC)c1.
What is the InChIKey of N-ethyl-2,6-bis[4-(4-formyl-3-methoxyphenoxy)butanoylamino]hexanamide?
The InChIKey is BPBYQNKSKHMDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O9/c1-4-33-32(40)27(35-31(39)11-8-18-44-26-15-13-24(22-37)29(20-26)42-3)9-5-6-16-34-30(38)10-7-17-43-25-14-12-23(21-36)28(19-25)41-2/h12-15,19-22,27H,4-11,16-18H2,1-3H3,(H,33,40)(H,34,38)(H,35,39).
What are the key properties of N-ethyl-2,6-bis[4-(4-formyl-3-methoxyphenoxy)butanoylamino]hexanamide?
N-ethyl-2,6-bis[4-(4-formyl-3-methoxyphenoxy)butanoylamino]hexanamide has a molecular weight of 613.71 g/mol, XLogP of 3.25, 22 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2,6-bis[4-(4-formyl-3-methoxyphenoxy)butanoylamino]hexanamide is sourced from PubChem (CID 134942745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).