3-[[4-(diethylcarbamoyl)benzoyl]-ethylamino]propanoic acid

C17H24N2O4 — CID 120685979

IUPAC3-[[4-(diethylcarbamoyl)benzoyl]-ethylamino]propanoic acid
SMILESCCN(CC)C(=O)c1ccc(C(=O)N(CC)CCC(=O)O)cc1
InChIInChI=1S/C17H24N2O4/c1-4-18(5-2)16(22)13-7-9-14(10-8-13)17(23)19(6-3)12-11-15(20)21/h7-10H,4-6,11-12H2,1-3H3,(H,20,21)
InChIKeyFBQMQXRPSLMFNV-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.11
Rot. Bonds8

About 3-[[4-(diethylcarbamoyl)benzoyl]-ethylamino]propanoic acid

3-[[4-(diethylcarbamoyl)benzoyl]-ethylamino]propanoic acid (PubChem CID 120685979) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 3-[[4-(diethylcarbamoyl)benzoyl]-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(diethylcarbamoyl)benzoyl]-ethylamino]propanoic acid
PubChem CID120685979
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name3-[[4-(diethylcarbamoyl)benzoyl]-ethylamino]propanoic acid
SMILESCCN(CC)C(=O)c1ccc(C(=O)N(CC)CCC(=O)O)cc1
InChIInChI=1S/C17H24N2O4/c1-4-18(5-2)16(22)13-7-9-14(10-8-13)17(23)19(6-3)12-11-15(20)21/h7-10H,4-6,11-12H2,1-3H3,(H,20,21)
InChIKeyFBQMQXRPSLMFNV-UHFFFAOYSA-N
XLogP2.11
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[ethyl-(4-fluorobenzoyl)amino]propanoic acid
CID 61006685
3-[(4-bromobenzoyl)-ethylamino]propanoic acid
CID 61007317
3-[(4-cyanobenzoyl)-ethylamino]propanoic acid
CID 54899068
3-[ethyl-(4-propan-2-yloxybenzoyl)amino]propanoic acid
CID 61007975
3-[ethyl-[4-(methanesulfonamido)benzoyl]amino]propanoic acid
CID 61008573
3-[ethyl-(6-oxo-1H-pyridine-3-carbonyl)amino]propanoic acid
CID 54898737
4-[[4-(diethylcarbamoyl)benzoyl]amino]butanoic acid
CID 119352901
3-[[4-(butan-2-ylsulfamoyl)benzoyl]-ethylamino]propanoic acid
CID 119190814
3-[ethyl-[4-(prop-2-ynylsulfamoyl)benzoyl]amino]propanoic acid
CID 119191082
3-[(3-carbamoylbenzoyl)-ethylamino]propanoic acid
CID 61006679
3-[ethyl-(3-methoxy-4-methylbenzoyl)amino]propanoic acid
CID 54898498
4-[ethyl(propyl)carbamoyl]benzoic acid
CID 43452972

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(diethylcarbamoyl)benzoyl]-ethylamino]propanoic acid?
The IUPAC name of 3-[[4-(diethylcarbamoyl)benzoyl]-ethylamino]propanoic acid (CID 120685979) is 3-[[4-(diethylcarbamoyl)benzoyl]-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[4-(diethylcarbamoyl)benzoyl]-ethylamino]propanoic acid?
The canonical SMILES for 3-[[4-(diethylcarbamoyl)benzoyl]-ethylamino]propanoic acid is CCN(CC)C(=O)c1ccc(C(=O)N(CC)CCC(=O)O)cc1.
What is the InChIKey of 3-[[4-(diethylcarbamoyl)benzoyl]-ethylamino]propanoic acid?
The InChIKey is FBQMQXRPSLMFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-4-18(5-2)16(22)13-7-9-14(10-8-13)17(23)19(6-3)12-11-15(20)21/h7-10H,4-6,11-12H2,1-3H3,(H,20,21).
What are the key properties of 3-[[4-(diethylcarbamoyl)benzoyl]-ethylamino]propanoic acid?
3-[[4-(diethylcarbamoyl)benzoyl]-ethylamino]propanoic acid has a molecular weight of 320.39 g/mol, XLogP of 2.11, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(diethylcarbamoyl)benzoyl]-ethylamino]propanoic acid is sourced from PubChem (CID 120685979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).