ethyl 4-[(2-chloro-5-nitrobenzoyl)-(pyridin-3-ylmethyl)amino]benzoate

C22H18ClN3O5 — CID 22781124

IUPACethyl 4-[(2-chloro-5-nitrobenzoyl)-(pyridin-3-ylmethyl)amino]benzoate
SMILESCCOC(=O)c1ccc(N(Cc2cccnc2)C(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C22H18ClN3O5/c1-2-31-22(28)16-5-7-17(8-6-16)25(14-15-4-3-11-24-13-15)21(27)19-12-18(26(29)30)9-10-20(19)23/h3-13H,2,14H2,1H3
InChIKeyUUJBIUWUFZDZQB-UHFFFAOYSA-N
MW439.86 g/mol
LogP4.67
Rot. Bonds7

About ethyl 4-[(2-chloro-5-nitrobenzoyl)-(pyridin-3-ylmethyl)amino]benzoate

ethyl 4-[(2-chloro-5-nitrobenzoyl)-(pyridin-3-ylmethyl)amino]benzoate (PubChem CID 22781124) has the molecular formula C22H18ClN3O5 and a molecular weight of 439.86 g/mol. Its IUPAC name is ethyl 4-[(2-chloro-5-nitrobenzoyl)-(pyridin-3-ylmethyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2-chloro-5-nitrobenzoyl)-(pyridin-3-ylmethyl)amino]benzoate
PubChem CID22781124
Molecular FormulaC22H18ClN3O5
Molecular Weight439.86 g/mol
Exact Mass439.09
IUPAC Nameethyl 4-[(2-chloro-5-nitrobenzoyl)-(pyridin-3-ylmethyl)amino]benzoate
SMILESCCOC(=O)c1ccc(N(Cc2cccnc2)C(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C22H18ClN3O5/c1-2-31-22(28)16-5-7-17(8-6-16)25(14-15-4-3-11-24-13-15)21(27)19-12-18(26(29)30)9-10-20(19)23/h3-13H,2,14H2,1H3
InChIKeyUUJBIUWUFZDZQB-UHFFFAOYSA-N
XLogP4.67
TPSA102.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.86
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]-(pyridin-3-ylmethyl)amino]benzoate
CID 23096104
2-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 40983291
ethyl 4-[(3-ethoxybenzoyl)-(pyridin-3-ylmethyl)amino]benzoate
CID 19631305
ethyl 4-[(2-chloro-4-methylbenzoyl)carbamothioyl-(pyridin-3-ylmethyl)amino]benzoate
CID 23096335
ethyl 4-[[2-(4-chlorophenoxy)acetyl]-(pyridin-3-ylmethyl)amino]benzoate
CID 22778176
ethyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioyl-(pyridin-3-ylmethyl)amino]benzoate
CID 23100441
ethyl 4-[[2-(4-chlorophenyl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]benzoate
CID 22781341
2-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 16802775
ethyl 4-[(2,4-dichlorophenyl)methyl-(4-nitrobenzoyl)amino]benzoate
CID 23097020
ethyl 4-(2-chloro-5-nitrophenyl)benzoate
CID 59822393
ethyl N-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)carbamate
CID 110361011
ethyl 4-[[2-(2,4-dimethylphenoxy)acetyl]-(pyridin-3-ylmethyl)amino]benzoate
CID 22777024

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-chloro-5-nitrobenzoyl)-(pyridin-3-ylmethyl)amino]benzoate?
The IUPAC name of ethyl 4-[(2-chloro-5-nitrobenzoyl)-(pyridin-3-ylmethyl)amino]benzoate (CID 22781124) is ethyl 4-[(2-chloro-5-nitrobenzoyl)-(pyridin-3-ylmethyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(2-chloro-5-nitrobenzoyl)-(pyridin-3-ylmethyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(2-chloro-5-nitrobenzoyl)-(pyridin-3-ylmethyl)amino]benzoate is CCOC(=O)c1ccc(N(Cc2cccnc2)C(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1.
What is the InChIKey of ethyl 4-[(2-chloro-5-nitrobenzoyl)-(pyridin-3-ylmethyl)amino]benzoate?
The InChIKey is UUJBIUWUFZDZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O5/c1-2-31-22(28)16-5-7-17(8-6-16)25(14-15-4-3-11-24-13-15)21(27)19-12-18(26(29)30)9-10-20(19)23/h3-13H,2,14H2,1H3.
What are the key properties of ethyl 4-[(2-chloro-5-nitrobenzoyl)-(pyridin-3-ylmethyl)amino]benzoate?
ethyl 4-[(2-chloro-5-nitrobenzoyl)-(pyridin-3-ylmethyl)amino]benzoate has a molecular weight of 439.86 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-chloro-5-nitrobenzoyl)-(pyridin-3-ylmethyl)amino]benzoate is sourced from PubChem (CID 22781124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).