methyl 4-[acetyl-[2-(butanoylamino)ethyl]amino]benzoate

C16H22N2O4 — CID 113062014

IUPACmethyl 4-[acetyl-[2-(butanoylamino)ethyl]amino]benzoate
SMILESCCCC(=O)NCCN(C(C)=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C16H22N2O4/c1-4-5-15(20)17-10-11-18(12(2)19)14-8-6-13(7-9-14)16(21)22-3/h6-9H,4-5,10-11H2,1-3H3,(H,17,20)
InChIKeyYRRGNKQJNFNQCD-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.74
Rot. Bonds7

About methyl 4-[acetyl-[2-(butanoylamino)ethyl]amino]benzoate

methyl 4-[acetyl-[2-(butanoylamino)ethyl]amino]benzoate (PubChem CID 113062014) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is methyl 4-[acetyl-[2-(butanoylamino)ethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[acetyl-[2-(butanoylamino)ethyl]amino]benzoate
PubChem CID113062014
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Namemethyl 4-[acetyl-[2-(butanoylamino)ethyl]amino]benzoate
SMILESCCCC(=O)NCCN(C(C)=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C16H22N2O4/c1-4-5-15(20)17-10-11-18(12(2)19)14-8-6-13(7-9-14)16(21)22-3/h6-9H,4-5,10-11H2,1-3H3,(H,17,20)
InChIKeyYRRGNKQJNFNQCD-UHFFFAOYSA-N
XLogP1.74
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[acetyl-[3-oxo-3-(propylamino)propyl]amino]benzoate
CID 113133297
methyl 4-[acetyl-[2-[(4-methylbenzoyl)amino]ethyl]amino]benzoate
CID 113062028
methyl 4-[acetyl-[2-[(4-methoxybenzoyl)amino]ethyl]amino]benzoate
CID 113062034
N-[2-(N-acetyl-3-methoxyanilino)ethyl]butanamide
CID 113060528
ethyl 4-[2-acetamidoethyl(acetyl)amino]benzoate
CID 113063225
methyl 4-[acetyl-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]amino]benzoate
CID 113131495
N-[2-(N-acetyl-3-methylanilino)ethyl]butanamide
CID 113057406
methyl N-[2-(N-acetyl-4-ethylanilino)ethyl]carbamate
CID 113058449
N-[2-[N-acetyl-4-(trifluoromethyl)anilino]ethyl]pentanamide
CID 113061483
methyl 4-[acetyl-[3-(4-methylanilino)-3-oxopropyl]amino]benzoate
CID 113131524
N-[2-(N-acetyl-4-cyanoanilino)ethyl]pentanamide
CID 113064309
N-[2-(N,4-diacetylanilino)ethyl]acetamide
CID 113061629

Frequently Asked Questions

What is the IUPAC name of methyl 4-[acetyl-[2-(butanoylamino)ethyl]amino]benzoate?
The IUPAC name of methyl 4-[acetyl-[2-(butanoylamino)ethyl]amino]benzoate (CID 113062014) is methyl 4-[acetyl-[2-(butanoylamino)ethyl]amino]benzoate.
What is the SMILES notation for methyl 4-[acetyl-[2-(butanoylamino)ethyl]amino]benzoate?
The canonical SMILES for methyl 4-[acetyl-[2-(butanoylamino)ethyl]amino]benzoate is CCCC(=O)NCCN(C(C)=O)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[acetyl-[2-(butanoylamino)ethyl]amino]benzoate?
The InChIKey is YRRGNKQJNFNQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-4-5-15(20)17-10-11-18(12(2)19)14-8-6-13(7-9-14)16(21)22-3/h6-9H,4-5,10-11H2,1-3H3,(H,17,20).
What are the key properties of methyl 4-[acetyl-[2-(butanoylamino)ethyl]amino]benzoate?
methyl 4-[acetyl-[2-(butanoylamino)ethyl]amino]benzoate has a molecular weight of 306.36 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[acetyl-[2-(butanoylamino)ethyl]amino]benzoate is sourced from PubChem (CID 113062014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).