ethyl 2-ethoxy-5-[[4-methyl-2-(2-methylpropyl)-2-propoxypentanoyl]amino]benzoate

C24H39NO5 — CID 100765542

IUPACethyl 2-ethoxy-5-[[4-methyl-2-(2-methylpropyl)-2-propoxypentanoyl]amino]benzoate
SMILESCCCOC(CC(C)C)(CC(C)C)C(=O)Nc1ccc(OCC)c(C(=O)OCC)c1
InChIInChI=1S/C24H39NO5/c1-8-13-30-24(15-17(4)5,16-18(6)7)23(27)25-19-11-12-21(28-9-2)20(14-19)22(26)29-10-3/h11-12,14,17-18H,8-10,13,15-16H2,1-7H3,(H,25,27)
InChIKeyMJPLRLACLRZSDD-UHFFFAOYSA-N
MW421.58 g/mol
LogP5.46
Rot. Bonds13

About ethyl 2-ethoxy-5-[[4-methyl-2-(2-methylpropyl)-2-propoxypentanoyl]amino]benzoate

ethyl 2-ethoxy-5-[[4-methyl-2-(2-methylpropyl)-2-propoxypentanoyl]amino]benzoate (PubChem CID 100765542) has the molecular formula C24H39NO5 and a molecular weight of 421.58 g/mol. Its IUPAC name is ethyl 2-ethoxy-5-[[4-methyl-2-(2-methylpropyl)-2-propoxypentanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-ethoxy-5-[[4-methyl-2-(2-methylpropyl)-2-propoxypentanoyl]amino]benzoate
PubChem CID100765542
Molecular FormulaC24H39NO5
Molecular Weight421.58 g/mol
Exact Mass421.28
IUPAC Nameethyl 2-ethoxy-5-[[4-methyl-2-(2-methylpropyl)-2-propoxypentanoyl]amino]benzoate
SMILESCCCOC(CC(C)C)(CC(C)C)C(=O)Nc1ccc(OCC)c(C(=O)OCC)c1
InChIInChI=1S/C24H39NO5/c1-8-13-30-24(15-17(4)5,16-18(6)7)23(27)25-19-11-12-21(28-9-2)20(14-19)22(26)29-10-3/h11-12,14,17-18H,8-10,13,15-16H2,1-7H3,(H,25,27)
InChIKeyMJPLRLACLRZSDD-UHFFFAOYSA-N
XLogP5.46
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.58
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-ethoxy-5-[[(2R)-2-ethoxy-2,4-dimethylpentanoyl]amino]benzoate
CID 100759422
ethyl 2-ethoxy-5-[[(2R)-2-methyl-2-propoxybutanoyl]amino]benzoate
CID 100764118
ethyl 5-[[(2R)-2-methoxy-2,4-dimethylpentanoyl]amino]-2-(2-methylpropoxy)benzoate
CID 100753240
ethyl 5-[[(2S)-2-cyclopropyl-2-propoxypropanoyl]amino]-2-propoxybenzoate
CID 100768779
ethyl 5-[[(2S)-2-methyl-2-propoxyheptanoyl]amino]-2-propoxybenzoate
CID 100766340
N-(4-butoxy-3-cyanophenyl)-4-methyl-2-(2-methylpropyl)-2-propoxypentanamide
CID 100765606
N-(4-ethoxynaphthalen-1-yl)-4-methyl-2-(2-methylpropyl)-2-propoxypentanamide
CID 100765689
ethyl 5-[[(2S)-2-ethoxy-2-methylbutanoyl]amino]-2-(2-methylpropoxy)benzoate
CID 100759028
ethyl 2-methoxy-5-[[(2S)-2-methoxy-2,4-dimethylpentanoyl]amino]benzoate
CID 100753156
N-(3,5-dimethyl-4-propoxyphenyl)-4-methyl-2-(2-methylpropyl)-2-propoxypentanamide
CID 100741200
methyl 2-butoxy-5-[(2-ethoxy-2,4-dimethylpentanoyl)amino]benzoate
CID 133230017
ethyl 5-[(2-ethoxy-2-methylheptanoyl)amino]-2-(2-methylpropoxy)benzoate
CID 133203902

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethoxy-5-[[4-methyl-2-(2-methylpropyl)-2-propoxypentanoyl]amino]benzoate?
The IUPAC name of ethyl 2-ethoxy-5-[[4-methyl-2-(2-methylpropyl)-2-propoxypentanoyl]amino]benzoate (CID 100765542) is ethyl 2-ethoxy-5-[[4-methyl-2-(2-methylpropyl)-2-propoxypentanoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-ethoxy-5-[[4-methyl-2-(2-methylpropyl)-2-propoxypentanoyl]amino]benzoate?
The canonical SMILES for ethyl 2-ethoxy-5-[[4-methyl-2-(2-methylpropyl)-2-propoxypentanoyl]amino]benzoate is CCCOC(CC(C)C)(CC(C)C)C(=O)Nc1ccc(OCC)c(C(=O)OCC)c1.
What is the InChIKey of ethyl 2-ethoxy-5-[[4-methyl-2-(2-methylpropyl)-2-propoxypentanoyl]amino]benzoate?
The InChIKey is MJPLRLACLRZSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO5/c1-8-13-30-24(15-17(4)5,16-18(6)7)23(27)25-19-11-12-21(28-9-2)20(14-19)22(26)29-10-3/h11-12,14,17-18H,8-10,13,15-16H2,1-7H3,(H,25,27).
What are the key properties of ethyl 2-ethoxy-5-[[4-methyl-2-(2-methylpropyl)-2-propoxypentanoyl]amino]benzoate?
ethyl 2-ethoxy-5-[[4-methyl-2-(2-methylpropyl)-2-propoxypentanoyl]amino]benzoate has a molecular weight of 421.58 g/mol, XLogP of 5.46, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethoxy-5-[[4-methyl-2-(2-methylpropyl)-2-propoxypentanoyl]amino]benzoate is sourced from PubChem (CID 100765542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).