ethyl 3-[4-[[(2,4-dimethoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]butanoate

C29H42N2O6 — CID 67686131

IUPACethyl 3-[4-[[(2,4-dimethoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]butanoate
SMILESCCCCCCCN(Cc1ccc(OC(C)CC(=O)OCC)cc1)C(=O)Nc1ccc(OC)cc1OC
InChIInChI=1S/C29H42N2O6/c1-6-8-9-10-11-18-31(29(33)30-26-17-16-25(34-4)20-27(26)35-5)21-23-12-14-24(15-13-23)37-22(3)19-28(32)36-7-2/h12-17,20,22H,6-11,18-19,21H2,1-5H3,(H,30,33)
InChIKeyUHLDVDSYNWQHKA-UHFFFAOYSA-N
MW514.66 g/mol
LogP6.43
Rot. Bonds16

About ethyl 3-[4-[[(2,4-dimethoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]butanoate

ethyl 3-[4-[[(2,4-dimethoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]butanoate (PubChem CID 67686131) has the molecular formula C29H42N2O6 and a molecular weight of 514.66 g/mol. Its IUPAC name is ethyl 3-[4-[[(2,4-dimethoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 3-[4-[[(2,4-dimethoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]butanoate
PubChem CID67686131
Molecular FormulaC29H42N2O6
Molecular Weight514.66 g/mol
Exact Mass514.30
IUPAC Nameethyl 3-[4-[[(2,4-dimethoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]butanoate
SMILESCCCCCCCN(Cc1ccc(OC(C)CC(=O)OCC)cc1)C(=O)Nc1ccc(OC)cc1OC
InChIInChI=1S/C29H42N2O6/c1-6-8-9-10-11-18-31(29(33)30-26-17-16-25(34-4)20-27(26)35-5)21-23-12-14-24(15-13-23)37-22(3)19-28(32)36-7-2/h12-17,20,22H,6-11,18-19,21H2,1-5H3,(H,30,33)
InChIKeyUHLDVDSYNWQHKA-UHFFFAOYSA-N
XLogP6.43
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.66
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-[4-[[(2,4-dimethoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]butanoate with MolForge

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

Launch Full Analysis

Related Compounds

3-(2,4-dimethoxyphenyl)-1-heptyl-1-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]urea
CID 54188863
3-(2,4-dimethoxyphenyl)-1-heptyl-1-[[4-(4-hydroxybutoxy)phenyl]methyl]urea
CID 154422073
ethyl 3-[benzyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]propanoate
CID 42697513
ethyl 2-[4-[[heptyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenoxy]-2-methylpropanoate
CID 23192945
2-[4-[[(4-chloro-2-methoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoic acid
CID 22924168
3-(4-chloro-2-ethoxyphenyl)-1-heptyl-1-[[4-(2-methoxyethoxy)phenyl]methyl]urea
CID 19934045
1-butyl-3-(2,4-dimethoxyphenyl)-1-methylurea
CID 23849485
1-benzyl-1-(2-cyanoethyl)-3-(2,4-dimethoxyphenyl)urea
CID 3325887
3-[benzyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-(1-phenylethyl)propanamide
CID 42699861
N-(2,4-dimethoxyphenyl)undecanamide
CID 4139645
5-[[(4-tert-butylphenyl)methyl-decylamino]-(2,4-dimethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 67750889
3-(2,4-difluorophenyl)-1-heptyl-1-[[4-(4-methylpentoxy)phenyl]methyl]urea
CID 15137652

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[(2,4-dimethoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]butanoate?
The IUPAC name of ethyl 3-[4-[[(2,4-dimethoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]butanoate (CID 67686131) is ethyl 3-[4-[[(2,4-dimethoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]butanoate.
What is the SMILES notation for ethyl 3-[4-[[(2,4-dimethoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]butanoate?
The canonical SMILES for ethyl 3-[4-[[(2,4-dimethoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]butanoate is CCCCCCCN(Cc1ccc(OC(C)CC(=O)OCC)cc1)C(=O)Nc1ccc(OC)cc1OC.
What is the InChIKey of ethyl 3-[4-[[(2,4-dimethoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]butanoate?
The InChIKey is UHLDVDSYNWQHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O6/c1-6-8-9-10-11-18-31(29(33)30-26-17-16-25(34-4)20-27(26)35-5)21-23-12-14-24(15-13-23)37-22(3)19-28(32)36-7-2/h12-17,20,22H,6-11,18-19,21H2,1-5H3,(H,30,33).
What are the key properties of ethyl 3-[4-[[(2,4-dimethoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]butanoate?
ethyl 3-[4-[[(2,4-dimethoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]butanoate has a molecular weight of 514.66 g/mol, XLogP of 6.43, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[[(2,4-dimethoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]butanoate is sourced from PubChem (CID 67686131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).