2-[[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride

C17H26ClN3O4 — CID 119913546

IUPAC2-[[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
SMILESCCN(CC)C(=O)c1cccc(NC(=O)CN(C)C(C)C(=O)O)c1.Cl
InChIInChI=1S/C17H25N3O4.ClH/c1-5-20(6-2)16(22)13-8-7-9-14(10-13)18-15(21)11-19(4)12(3)17(23)24;/h7-10,12H,5-6,11H2,1-4H3,(H,18,21)(H,23,24);1H
InChIKeyVEFVDQWDCNWJSV-UHFFFAOYSA-N
MW371.87 g/mol
LogP1.93
Rot. Bonds8

About 2-[[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride

2-[[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride (PubChem CID 119913546) has the molecular formula C17H26ClN3O4 and a molecular weight of 371.87 g/mol. Its IUPAC name is 2-[[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
PubChem CID119913546
Molecular FormulaC17H26ClN3O4
Molecular Weight371.87 g/mol
Exact Mass371.16
IUPAC Name2-[[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
SMILESCCN(CC)C(=O)c1cccc(NC(=O)CN(C)C(C)C(=O)O)c1.Cl
InChIInChI=1S/C17H25N3O4.ClH/c1-5-20(6-2)16(22)13-8-7-9-14(10-13)18-15(21)11-19(4)12(3)17(23)24;/h7-10,12H,5-6,11H2,1-4H3,(H,18,21)(H,23,24);1H
InChIKeyVEFVDQWDCNWJSV-UHFFFAOYSA-N
XLogP1.93
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-methylamino]propanoate
CID 71853615
N,N-diethyl-3-[[2-(propan-2-ylamino)acetyl]amino]benzamide
CID 54817607
N,N-diethyl-3-[[2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]acetyl]amino]benzamide
CID 40700702
N,N'-bis[3-(diethylcarbamoyl)phenyl]decanediamide
CID 17194651
2-[3-(diethylcarbamoyl)anilino]propanoic acid
CID 66174088
3-[[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetyl]amino]-N,N-diethylbenzamide
CID 8805097
N-benzyl-N-ethyl-3-(propanoylamino)benzamide
CID 17309573
N-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-N-methylfuran-2-carboxamide
CID 55535244
3-[[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]acetyl]amino]-N,N-diethylbenzamide
CID 8553890
N,N-diethyl-3-(methylcarbamoylamino)benzamide
CID 47173763
2-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119912469
N,N-diethyl-3-[[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]benzamide
CID 35065040

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride?
The IUPAC name of 2-[[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride (CID 119913546) is 2-[[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride.
What is the SMILES notation for 2-[[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride?
The canonical SMILES for 2-[[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride is CCN(CC)C(=O)c1cccc(NC(=O)CN(C)C(C)C(=O)O)c1.Cl.
What is the InChIKey of 2-[[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride?
The InChIKey is VEFVDQWDCNWJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4.ClH/c1-5-20(6-2)16(22)13-8-7-9-14(10-13)18-15(21)11-19(4)12(3)17(23)24;/h7-10,12H,5-6,11H2,1-4H3,(H,18,21)(H,23,24);1H.
What are the key properties of 2-[[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride?
2-[[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride has a molecular weight of 371.87 g/mol, XLogP of 1.93, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride is sourced from PubChem (CID 119913546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).