methyl 4-[4-[2-(diethylamino)ethylcarbamoyl]anilino]-4-oxobutanoate

C18H27N3O4 — CID 108797576

IUPACmethyl 4-[4-[2-(diethylamino)ethylcarbamoyl]anilino]-4-oxobutanoate
SMILESCCN(CC)CCNC(=O)c1ccc(NC(=O)CCC(=O)OC)cc1
InChIInChI=1S/C18H27N3O4/c1-4-21(5-2)13-12-19-18(24)14-6-8-15(9-7-14)20-16(22)10-11-17(23)25-3/h6-9H,4-5,10-13H2,1-3H3,(H,19,24)(H,20,22)
InChIKeyZRNCBAQQRDPIQJ-UHFFFAOYSA-N
MW349.43 g/mol
LogP1.65
Rot. Bonds10

About methyl 4-[4-[2-(diethylamino)ethylcarbamoyl]anilino]-4-oxobutanoate

methyl 4-[4-[2-(diethylamino)ethylcarbamoyl]anilino]-4-oxobutanoate (PubChem CID 108797576) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is methyl 4-[4-[2-(diethylamino)ethylcarbamoyl]anilino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[4-[2-(diethylamino)ethylcarbamoyl]anilino]-4-oxobutanoate
PubChem CID108797576
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Namemethyl 4-[4-[2-(diethylamino)ethylcarbamoyl]anilino]-4-oxobutanoate
SMILESCCN(CC)CCNC(=O)c1ccc(NC(=O)CCC(=O)OC)cc1
InChIInChI=1S/C18H27N3O4/c1-4-21(5-2)13-12-19-18(24)14-6-8-15(9-7-14)20-16(22)10-11-17(23)25-3/h6-9H,4-5,10-13H2,1-3H3,(H,19,24)(H,20,22)
InChIKeyZRNCBAQQRDPIQJ-UHFFFAOYSA-N
XLogP1.65
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(6-benzamidohexanoylamino)-N-[2-(diethylamino)ethyl]benzamide
CID 110839377
N-[2-(diethylamino)ethyl]-4-[(4-methoxybenzoyl)amino]benzamide
CID 4677770
N-[2-(diethylamino)ethyl]-4-[3-(4-methylphenoxy)propanoylamino]benzamide
CID 108789964
4-acetamido-N-[2-(diethylamino)ethyl]benzamide;hydron;chloride
CID 67108272
N-[2-(diethylamino)ethyl]-4-[[4-(2-methoxyethoxy)benzoyl]amino]benzamide
CID 17229819
N-[2-(diethylamino)ethyl]-4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]benzamide
CID 2406200
N-[2-(diethylamino)ethyl]-4-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]benzamide
CID 108788763
N-[2-(diethylamino)ethyl]-4-[[2-(2-methylphenyl)acetyl]amino]benzamide
CID 26163528
N-[2-(diethylamino)ethyl]-4-[[2-(3,4-dimethylphenyl)acetyl]amino]benzamide
CID 4793474
4-[[2-(diethylamino)acetyl]amino]-N-(2-methoxyethyl)benzamide
CID 54813755
4-[[2-(2-aminoethylsulfanyl)acetyl]amino]-N-[2-(diethylamino)ethyl]benzamide
CID 84552559
methyl 3-[[4-(4-aminobutanoylamino)benzoyl]amino]propanoate
CID 119277505

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-(diethylamino)ethylcarbamoyl]anilino]-4-oxobutanoate?
The IUPAC name of methyl 4-[4-[2-(diethylamino)ethylcarbamoyl]anilino]-4-oxobutanoate (CID 108797576) is methyl 4-[4-[2-(diethylamino)ethylcarbamoyl]anilino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[4-[2-(diethylamino)ethylcarbamoyl]anilino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[4-[2-(diethylamino)ethylcarbamoyl]anilino]-4-oxobutanoate is CCN(CC)CCNC(=O)c1ccc(NC(=O)CCC(=O)OC)cc1.
What is the InChIKey of methyl 4-[4-[2-(diethylamino)ethylcarbamoyl]anilino]-4-oxobutanoate?
The InChIKey is ZRNCBAQQRDPIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-4-21(5-2)13-12-19-18(24)14-6-8-15(9-7-14)20-16(22)10-11-17(23)25-3/h6-9H,4-5,10-13H2,1-3H3,(H,19,24)(H,20,22).
What are the key properties of methyl 4-[4-[2-(diethylamino)ethylcarbamoyl]anilino]-4-oxobutanoate?
methyl 4-[4-[2-(diethylamino)ethylcarbamoyl]anilino]-4-oxobutanoate has a molecular weight of 349.43 g/mol, XLogP of 1.65, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[2-(diethylamino)ethylcarbamoyl]anilino]-4-oxobutanoate is sourced from PubChem (CID 108797576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).