[2-[(4-nitrophenyl)-(pyridin-2-ylamino)methyl]phenyl] propanoate

C21H19N3O4 — CID 176554030

IUPAC[2-[(4-nitrophenyl)-(pyridin-2-ylamino)methyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccccc1C(Nc1ccccn1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H19N3O4/c1-2-20(25)28-18-8-4-3-7-17(18)21(23-19-9-5-6-14-22-19)15-10-12-16(13-11-15)24(26)27/h3-14,21H,2H2,1H3,(H,22,23)
InChIKeyBEBYMDAVHJGROY-UHFFFAOYSA-N
MW377.40 g/mol
LogP4.51
Rot. Bonds7

About [2-[(4-nitrophenyl)-(pyridin-2-ylamino)methyl]phenyl] propanoate

[2-[(4-nitrophenyl)-(pyridin-2-ylamino)methyl]phenyl] propanoate (PubChem CID 176554030) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is [2-[(4-nitrophenyl)-(pyridin-2-ylamino)methyl]phenyl] propanoate.

Molecular Properties

Compound Name[2-[(4-nitrophenyl)-(pyridin-2-ylamino)methyl]phenyl] propanoate
PubChem CID176554030
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name[2-[(4-nitrophenyl)-(pyridin-2-ylamino)methyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccccc1C(Nc1ccccn1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H19N3O4/c1-2-20(25)28-18-8-4-3-7-17(18)21(23-19-9-5-6-14-22-19)15-10-12-16(13-11-15)24(26)27/h3-14,21H,2H2,1H3,(H,22,23)
InChIKeyBEBYMDAVHJGROY-UHFFFAOYSA-N
XLogP4.51
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 54.51
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-chloro-2-[(3-nitrophenyl)-(pyridin-2-ylamino)methyl]phenyl] propanoate
CID 176553861
[2-[(3-amino-2-chlorophenyl)-(pyridin-2-ylamino)methyl]phenyl] propanoate
CID 176553841
[7-[(2-cyanophenyl)-(pyridin-2-ylamino)methyl]quinolin-8-yl] propanoate
CID 174320658
[2-(4-nitrophenyl)sulfonyloxyphenyl] propanoate
CID 158606265
(4-nitrophenyl) N-pyridin-2-ylcarbamate
CID 10332773
[1-[(S)-(4-nitrophenyl)-(propanoylamino)methyl]naphthalen-2-yl] 2-phenoxyacetate
CID 2223052
N-[(2-hydroxyphenyl)-(4-nitrophenyl)methyl]acetamide
CID 53412405
N-[1-(2-ethoxyphenyl)ethyl]-4-nitroaniline
CID 43719782
ethyl 4-[[(8-hydroxyquinolin-7-yl)-(4-nitrophenyl)methyl]amino]benzoate
CID 67126854
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(propanoylamino)acetate
CID 40604182
1-[(3-nitrophenyl)-(pyridin-2-ylamino)methyl]naphthalen-2-ol
CID 164687729
diethyl 2-(pyridin-2-ylamino)butanedioate
CID 177223404

Frequently Asked Questions

What is the IUPAC name of [2-[(4-nitrophenyl)-(pyridin-2-ylamino)methyl]phenyl] propanoate?
The IUPAC name of [2-[(4-nitrophenyl)-(pyridin-2-ylamino)methyl]phenyl] propanoate (CID 176554030) is [2-[(4-nitrophenyl)-(pyridin-2-ylamino)methyl]phenyl] propanoate.
What is the SMILES notation for [2-[(4-nitrophenyl)-(pyridin-2-ylamino)methyl]phenyl] propanoate?
The canonical SMILES for [2-[(4-nitrophenyl)-(pyridin-2-ylamino)methyl]phenyl] propanoate is CCC(=O)Oc1ccccc1C(Nc1ccccn1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-[(4-nitrophenyl)-(pyridin-2-ylamino)methyl]phenyl] propanoate?
The InChIKey is BEBYMDAVHJGROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-2-20(25)28-18-8-4-3-7-17(18)21(23-19-9-5-6-14-22-19)15-10-12-16(13-11-15)24(26)27/h3-14,21H,2H2,1H3,(H,22,23).
What are the key properties of [2-[(4-nitrophenyl)-(pyridin-2-ylamino)methyl]phenyl] propanoate?
[2-[(4-nitrophenyl)-(pyridin-2-ylamino)methyl]phenyl] propanoate has a molecular weight of 377.40 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-nitrophenyl)-(pyridin-2-ylamino)methyl]phenyl] propanoate is sourced from PubChem (CID 176554030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).