ethyl 4-[(3-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]benzoate

C22H19ClN2O3 — CID 19630476

IUPACethyl 4-[(3-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]benzoate
SMILESCCOC(=O)c1ccc(N(Cc2ccncc2)C(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C22H19ClN2O3/c1-2-28-22(27)17-6-8-20(9-7-17)25(15-16-10-12-24-13-11-16)21(26)18-4-3-5-19(23)14-18/h3-14H,2,15H2,1H3
InChIKeyDXHWXNUAJNBUOX-UHFFFAOYSA-N
MW394.86 g/mol
LogP4.76
Rot. Bonds6

About ethyl 4-[(3-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]benzoate

ethyl 4-[(3-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]benzoate (PubChem CID 19630476) has the molecular formula C22H19ClN2O3 and a molecular weight of 394.86 g/mol. Its IUPAC name is ethyl 4-[(3-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]benzoate
PubChem CID19630476
Molecular FormulaC22H19ClN2O3
Molecular Weight394.86 g/mol
Exact Mass394.11
IUPAC Nameethyl 4-[(3-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]benzoate
SMILESCCOC(=O)c1ccc(N(Cc2ccncc2)C(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C22H19ClN2O3/c1-2-28-22(27)17-6-8-20(9-7-17)25(15-16-10-12-24-13-11-16)21(26)18-4-3-5-19(23)14-18/h3-14H,2,15H2,1H3
InChIKeyDXHWXNUAJNBUOX-UHFFFAOYSA-N
XLogP4.76
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[2-methylpropanoyl(pyridin-4-ylmethyl)amino]benzoate
CID 918660
ethyl 4-[(3-ethoxybenzoyl)-(pyridin-3-ylmethyl)amino]benzoate
CID 19631305
ethyl 4-[[2-(4-chloro-3-methylphenoxy)acetyl]-(pyridin-4-ylmethyl)amino]benzoate
CID 22780966
ethyl 4-[(3-chloro-4-methylbenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate
CID 23096334
ethyl 4-[(5-nitrofuran-2-carbonyl)-(pyridin-4-ylmethyl)amino]benzoate
CID 19630510
ethyl 4-[(3,4-dimethylbenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate
CID 22782127
ethyl 4-[(2,6-dichlorophenyl)methyl-(3-propan-2-yloxybenzoyl)amino]benzoate
CID 23098556
ethyl 4-[(2-chloropyridine-3-carbonyl)-[(4-methoxyphenyl)methyl]amino]benzoate
CID 58424922
ethyl 4-[(4-tert-butylbenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate
CID 23097355
ethyl 4-[(3,5-diethoxybenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate
CID 23100773
3-chloro-N-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)benzamide
CID 110360522
ethyl 4-[(4-methoxybenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate
CID 22782395

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]benzoate?
The IUPAC name of ethyl 4-[(3-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]benzoate (CID 19630476) is ethyl 4-[(3-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(3-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(3-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]benzoate is CCOC(=O)c1ccc(N(Cc2ccncc2)C(=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of ethyl 4-[(3-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]benzoate?
The InChIKey is DXHWXNUAJNBUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O3/c1-2-28-22(27)17-6-8-20(9-7-17)25(15-16-10-12-24-13-11-16)21(26)18-4-3-5-19(23)14-18/h3-14H,2,15H2,1H3.
What are the key properties of ethyl 4-[(3-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]benzoate?
ethyl 4-[(3-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]benzoate has a molecular weight of 394.86 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]benzoate is sourced from PubChem (CID 19630476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).