ethyl 3-(2-aminopentanoylamino)-4-(ethylamino)benzoate

C16H25N3O3 — CID 119262529

IUPACethyl 3-(2-aminopentanoylamino)-4-(ethylamino)benzoate
SMILESCCCC(N)C(=O)Nc1cc(C(=O)OCC)ccc1NCC
InChIInChI=1S/C16H25N3O3/c1-4-7-12(17)15(20)19-14-10-11(16(21)22-6-3)8-9-13(14)18-5-2/h8-10,12,18H,4-7,17H2,1-3H3,(H,19,20)
InChIKeyKLHVLMPVHZDKTJ-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.36
Rot. Bonds8

About ethyl 3-(2-aminopentanoylamino)-4-(ethylamino)benzoate

ethyl 3-(2-aminopentanoylamino)-4-(ethylamino)benzoate (PubChem CID 119262529) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is ethyl 3-(2-aminopentanoylamino)-4-(ethylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-(2-aminopentanoylamino)-4-(ethylamino)benzoate
PubChem CID119262529
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Nameethyl 3-(2-aminopentanoylamino)-4-(ethylamino)benzoate
SMILESCCCC(N)C(=O)Nc1cc(C(=O)OCC)ccc1NCC
InChIInChI=1S/C16H25N3O3/c1-4-7-12(17)15(20)19-14-10-11(16(21)22-6-3)8-9-13(14)18-5-2/h8-10,12,18H,4-7,17H2,1-3H3,(H,19,20)
InChIKeyKLHVLMPVHZDKTJ-UHFFFAOYSA-N
XLogP2.36
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze ethyl 3-(2-aminopentanoylamino)-4-(ethylamino)benzoate 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 4-[[(2S)-2-aminohexanoyl]amino]-3-bromobenzoate
CID 107143990
ethyl 4-(2-aminohexanoylamino)-3-bromobenzoate
CID 60852067
methyl 4-[[(2S)-2-aminopentanoyl]amino]-3-methylbenzoate
CID 107568716
ethyl 4-(ethylamino)-3-(3-methylbutanoylamino)benzoate
CID 78843297
methyl 3-(2-aminopentanoylamino)-4-methylbenzoate;hydrochloride
CID 119265257
ethyl 4-(ethylamino)-3-[[2-(methylamino)acetyl]amino]benzoate;hydrochloride
CID 119672270
ethyl 4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-3-bromobenzoate
CID 104907184
ethyl 4-[(2-amino-3-methoxypropanoyl)amino]-3-bromobenzoate
CID 81082689
ethyl 3-[[2-(4-aminophenyl)acetyl]amino]-4-(ethylamino)benzoate;hydrochloride
CID 119672258
4-[[(2S)-2-aminopentanoyl]amino]-3-bromobenzoic acid
CID 113342221
3-[[(2R)-2-aminopentanoyl]amino]-4-bromobenzoic acid
CID 114003951
ethyl 4-(2-aminopropanoylamino)-3-bromobenzoate
CID 43703064

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-aminopentanoylamino)-4-(ethylamino)benzoate?
The IUPAC name of ethyl 3-(2-aminopentanoylamino)-4-(ethylamino)benzoate (CID 119262529) is ethyl 3-(2-aminopentanoylamino)-4-(ethylamino)benzoate.
What is the SMILES notation for ethyl 3-(2-aminopentanoylamino)-4-(ethylamino)benzoate?
The canonical SMILES for ethyl 3-(2-aminopentanoylamino)-4-(ethylamino)benzoate is CCCC(N)C(=O)Nc1cc(C(=O)OCC)ccc1NCC.
What is the InChIKey of ethyl 3-(2-aminopentanoylamino)-4-(ethylamino)benzoate?
The InChIKey is KLHVLMPVHZDKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-4-7-12(17)15(20)19-14-10-11(16(21)22-6-3)8-9-13(14)18-5-2/h8-10,12,18H,4-7,17H2,1-3H3,(H,19,20).
What are the key properties of ethyl 3-(2-aminopentanoylamino)-4-(ethylamino)benzoate?
ethyl 3-(2-aminopentanoylamino)-4-(ethylamino)benzoate has a molecular weight of 307.39 g/mol, XLogP of 2.36, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-aminopentanoylamino)-4-(ethylamino)benzoate is sourced from PubChem (CID 119262529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).