ethyl 2-[[2-(dimethylamino)-2-pyridin-3-ylacetyl]amino]benzoate

C18H21N3O3 — CID 110754063

IUPACethyl 2-[[2-(dimethylamino)-2-pyridin-3-ylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C(c1cccnc1)N(C)C
InChIInChI=1S/C18H21N3O3/c1-4-24-18(23)14-9-5-6-10-15(14)20-17(22)16(21(2)3)13-8-7-11-19-12-13/h5-12,16H,4H2,1-3H3,(H,20,22)
InChIKeyDQWHPGHXTKDQRP-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.50
Rot. Bonds6

About ethyl 2-[[2-(dimethylamino)-2-pyridin-3-ylacetyl]amino]benzoate

ethyl 2-[[2-(dimethylamino)-2-pyridin-3-ylacetyl]amino]benzoate (PubChem CID 110754063) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is ethyl 2-[[2-(dimethylamino)-2-pyridin-3-ylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(dimethylamino)-2-pyridin-3-ylacetyl]amino]benzoate
PubChem CID110754063
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Nameethyl 2-[[2-(dimethylamino)-2-pyridin-3-ylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C(c1cccnc1)N(C)C
InChIInChI=1S/C18H21N3O3/c1-4-24-18(23)14-9-5-6-10-15(14)20-17(22)16(21(2)3)13-8-7-11-19-12-13/h5-12,16H,4H2,1-3H3,(H,20,22)
InChIKeyDQWHPGHXTKDQRP-UHFFFAOYSA-N
XLogP2.50
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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ethyl 2-[(2-amino-4-methylpentanoyl)amino]benzoate
CID 61273586
2-(dimethylamino)-2-pyridin-3-ylacetamide;dihydrochloride
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ethyl 2-[[2,2-dimethyl-3-oxo-3-(pyridin-3-ylmethylamino)propanoyl]amino]benzoate
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CID 113158287
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(dimethylamino)-2-pyridin-3-ylacetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(dimethylamino)-2-pyridin-3-ylacetyl]amino]benzoate (CID 110754063) is ethyl 2-[[2-(dimethylamino)-2-pyridin-3-ylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(dimethylamino)-2-pyridin-3-ylacetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(dimethylamino)-2-pyridin-3-ylacetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)C(c1cccnc1)N(C)C.
What is the InChIKey of ethyl 2-[[2-(dimethylamino)-2-pyridin-3-ylacetyl]amino]benzoate?
The InChIKey is DQWHPGHXTKDQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-4-24-18(23)14-9-5-6-10-15(14)20-17(22)16(21(2)3)13-8-7-11-19-12-13/h5-12,16H,4H2,1-3H3,(H,20,22).
What are the key properties of ethyl 2-[[2-(dimethylamino)-2-pyridin-3-ylacetyl]amino]benzoate?
ethyl 2-[[2-(dimethylamino)-2-pyridin-3-ylacetyl]amino]benzoate has a molecular weight of 327.38 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(dimethylamino)-2-pyridin-3-ylacetyl]amino]benzoate is sourced from PubChem (CID 110754063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).