ethyl 5-[benzyl-(5-ethoxy-2,2,4,4-tetramethyl-5-oxopentyl)amino]-2,2,4,4-tetramethylpentanoate

C29H49NO4 — CID 91458273

IUPACethyl 5-[benzyl-(5-ethoxy-2,2,4,4-tetramethyl-5-oxopentyl)amino]-2,2,4,4-tetramethylpentanoate
SMILESCCOC(=O)C(C)(C)CC(C)(C)CN(Cc1ccccc1)CC(C)(C)CC(C)(C)C(=O)OCC
InChIInChI=1S/C29H49NO4/c1-11-33-24(31)28(7,8)19-26(3,4)21-30(18-23-16-14-13-15-17-23)22-27(5,6)20-29(9,10)25(32)34-12-2/h13-17H,11-12,18-22H2,1-10H3
InChIKeyGYNIMFALYDHBSK-UHFFFAOYSA-N
MW475.71 g/mol
LogP6.50
Rot. Bonds14

About ethyl 5-[benzyl-(5-ethoxy-2,2,4,4-tetramethyl-5-oxopentyl)amino]-2,2,4,4-tetramethylpentanoate

ethyl 5-[benzyl-(5-ethoxy-2,2,4,4-tetramethyl-5-oxopentyl)amino]-2,2,4,4-tetramethylpentanoate (PubChem CID 91458273) has the molecular formula C29H49NO4 and a molecular weight of 475.71 g/mol. Its IUPAC name is ethyl 5-[benzyl-(5-ethoxy-2,2,4,4-tetramethyl-5-oxopentyl)amino]-2,2,4,4-tetramethylpentanoate.

Molecular Properties

Compound Nameethyl 5-[benzyl-(5-ethoxy-2,2,4,4-tetramethyl-5-oxopentyl)amino]-2,2,4,4-tetramethylpentanoate
PubChem CID91458273
Molecular FormulaC29H49NO4
Molecular Weight475.71 g/mol
Exact Mass475.37
IUPAC Nameethyl 5-[benzyl-(5-ethoxy-2,2,4,4-tetramethyl-5-oxopentyl)amino]-2,2,4,4-tetramethylpentanoate
SMILESCCOC(=O)C(C)(C)CC(C)(C)CN(Cc1ccccc1)CC(C)(C)CC(C)(C)C(=O)OCC
InChIInChI=1S/C29H49NO4/c1-11-33-24(31)28(7,8)19-26(3,4)21-30(18-23-16-14-13-15-17-23)22-27(5,6)20-29(9,10)25(32)34-12-2/h13-17H,11-12,18-22H2,1-10H3
InChIKeyGYNIMFALYDHBSK-UHFFFAOYSA-N
XLogP6.50
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.71
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 5-[benzyl-(5-ethoxy-2,2,4,4-tetramethyl-5-oxopentyl)amino]-2,2,4,4-tetramethylpentanoate 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

ethyl 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 5235503
diethyl 3-(dibenzylamino)-2,2-dimethylbutanedioate
CID 102464629
ethyl 2-[benzyl(3,3-dimethylbutyl)amino]acetate
CID 78957165
ethyl 2-(2-chlorophenyl)-2,3-bis(dibenzylamino)propanoate
CID 141416972
diethyl 2-[[benzyl(methyl)amino]methyl]-2-formamidopropanedioate
CID 10735592
4-[benzyl(ethyl)amino]-2,2-dimethyl-4-oxobutanoic acid
CID 65297707
ethyl 3-[[3-(bromomethyl)phenyl]sulfanyl-methylamino]-2,2-dimethylpropanoate
CID 137487764
ethyl 2-hydroxy-2-phenylmethoxypropanoate
CID 18454908
ethyl N-[benzyl(tert-butyl)amino]carbamate
CID 142916028
ethyl 2-[benzyl(2-fluoroethyl)amino]acetate
CID 80602116
ethyl (2S)-2,3-bis(dibenzylamino)propanoate
CID 146168369
ethyl (E)-4-(dibenzylamino)(213C)but-2-enoate
CID 11151051

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[benzyl-(5-ethoxy-2,2,4,4-tetramethyl-5-oxopentyl)amino]-2,2,4,4-tetramethylpentanoate?
The IUPAC name of ethyl 5-[benzyl-(5-ethoxy-2,2,4,4-tetramethyl-5-oxopentyl)amino]-2,2,4,4-tetramethylpentanoate (CID 91458273) is ethyl 5-[benzyl-(5-ethoxy-2,2,4,4-tetramethyl-5-oxopentyl)amino]-2,2,4,4-tetramethylpentanoate.
What is the SMILES notation for ethyl 5-[benzyl-(5-ethoxy-2,2,4,4-tetramethyl-5-oxopentyl)amino]-2,2,4,4-tetramethylpentanoate?
The canonical SMILES for ethyl 5-[benzyl-(5-ethoxy-2,2,4,4-tetramethyl-5-oxopentyl)amino]-2,2,4,4-tetramethylpentanoate is CCOC(=O)C(C)(C)CC(C)(C)CN(Cc1ccccc1)CC(C)(C)CC(C)(C)C(=O)OCC.
What is the InChIKey of ethyl 5-[benzyl-(5-ethoxy-2,2,4,4-tetramethyl-5-oxopentyl)amino]-2,2,4,4-tetramethylpentanoate?
The InChIKey is GYNIMFALYDHBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49NO4/c1-11-33-24(31)28(7,8)19-26(3,4)21-30(18-23-16-14-13-15-17-23)22-27(5,6)20-29(9,10)25(32)34-12-2/h13-17H,11-12,18-22H2,1-10H3.
What are the key properties of ethyl 5-[benzyl-(5-ethoxy-2,2,4,4-tetramethyl-5-oxopentyl)amino]-2,2,4,4-tetramethylpentanoate?
ethyl 5-[benzyl-(5-ethoxy-2,2,4,4-tetramethyl-5-oxopentyl)amino]-2,2,4,4-tetramethylpentanoate has a molecular weight of 475.71 g/mol, XLogP of 6.50, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[benzyl-(5-ethoxy-2,2,4,4-tetramethyl-5-oxopentyl)amino]-2,2,4,4-tetramethylpentanoate is sourced from PubChem (CID 91458273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).