ethyl 4-[2-methylpropanoyl(pyridin-4-ylmethyl)amino]benzoate

C19H22N2O3 — CID 918660

IUPACethyl 4-[2-methylpropanoyl(pyridin-4-ylmethyl)amino]benzoate
SMILESCCOC(=O)c1ccc(N(Cc2ccncc2)C(=O)C(C)C)cc1
InChIInChI=1S/C19H22N2O3/c1-4-24-19(23)16-5-7-17(8-6-16)21(18(22)14(2)3)13-15-9-11-20-12-10-15/h5-12,14H,4,13H2,1-3H3
InChIKeyKCLGXXIMBSXDKK-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.45
Rot. Bonds6

About ethyl 4-[2-methylpropanoyl(pyridin-4-ylmethyl)amino]benzoate

ethyl 4-[2-methylpropanoyl(pyridin-4-ylmethyl)amino]benzoate (PubChem CID 918660) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is ethyl 4-[2-methylpropanoyl(pyridin-4-ylmethyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-methylpropanoyl(pyridin-4-ylmethyl)amino]benzoate
PubChem CID918660
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Nameethyl 4-[2-methylpropanoyl(pyridin-4-ylmethyl)amino]benzoate
SMILESCCOC(=O)c1ccc(N(Cc2ccncc2)C(=O)C(C)C)cc1
InChIInChI=1S/C19H22N2O3/c1-4-24-19(23)16-5-7-17(8-6-16)21(18(22)14(2)3)13-15-9-11-20-12-10-15/h5-12,14H,4,13H2,1-3H3
InChIKeyKCLGXXIMBSXDKK-UHFFFAOYSA-N
XLogP3.45
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[(3-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]benzoate
CID 19630476
3-[4-ethoxycarbonyl-N-(2-methylpropanoyl)anilino]propanoic acid
CID 95533641
ethyl 4-[(3,4-dimethylbenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate
CID 22782127
ethyl 4-[(4-tert-butylbenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate
CID 23097355
ethyl 4-[(5-nitrofuran-2-carbonyl)-(pyridin-4-ylmethyl)amino]benzoate
CID 19630510
ethyl 4-[(4-methoxybenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate
CID 22782395
ethyl 4-[[2-(4-chloro-3-methylphenoxy)acetyl]-(pyridin-4-ylmethyl)amino]benzoate
CID 22780966
ethyl 4-[(3,5-diethoxybenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate
CID 23100773
ethyl 4-[(3-chloro-4-methylbenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate
CID 23096334
pyridin-4-yl(pyridin-4-ylmethyl)carbamic acid
CID 66997302
ethyl 4-(diethylaminomethyl)benzoate
CID 786451
ethyl 4-[(3-ethoxybenzoyl)-(pyridin-3-ylmethyl)amino]benzoate
CID 19631305

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-methylpropanoyl(pyridin-4-ylmethyl)amino]benzoate?
The IUPAC name of ethyl 4-[2-methylpropanoyl(pyridin-4-ylmethyl)amino]benzoate (CID 918660) is ethyl 4-[2-methylpropanoyl(pyridin-4-ylmethyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[2-methylpropanoyl(pyridin-4-ylmethyl)amino]benzoate?
The canonical SMILES for ethyl 4-[2-methylpropanoyl(pyridin-4-ylmethyl)amino]benzoate is CCOC(=O)c1ccc(N(Cc2ccncc2)C(=O)C(C)C)cc1.
What is the InChIKey of ethyl 4-[2-methylpropanoyl(pyridin-4-ylmethyl)amino]benzoate?
The InChIKey is KCLGXXIMBSXDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-4-24-19(23)16-5-7-17(8-6-16)21(18(22)14(2)3)13-15-9-11-20-12-10-15/h5-12,14H,4,13H2,1-3H3.
What are the key properties of ethyl 4-[2-methylpropanoyl(pyridin-4-ylmethyl)amino]benzoate?
ethyl 4-[2-methylpropanoyl(pyridin-4-ylmethyl)amino]benzoate has a molecular weight of 326.40 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-methylpropanoyl(pyridin-4-ylmethyl)amino]benzoate is sourced from PubChem (CID 918660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).