3-[4-(3,5-dinitrophenoxy)phenyl]-N-(pyridin-3-ylmethyl)propanamide

C21H18N4O6 — CID 3675333

IUPAC3-[4-(3,5-dinitrophenoxy)phenyl]-N-(pyridin-3-ylmethyl)propanamide
SMILESO=C(CCc1ccc(Oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1)NCc1cccnc1
InChIInChI=1S/C21H18N4O6/c26-21(23-14-16-2-1-9-22-13-16)8-5-15-3-6-19(7-4-15)31-20-11-17(24(27)28)10-18(12-20)25(29)30/h1-4,6-7,9-13H,5,8,14H2,(H,23,26)
InChIKeyVHUOYPFJOAMHQB-UHFFFAOYSA-N
MW422.40 g/mol
LogP3.94
Rot. Bonds9

About 3-[4-(3,5-dinitrophenoxy)phenyl]-N-(pyridin-3-ylmethyl)propanamide

3-[4-(3,5-dinitrophenoxy)phenyl]-N-(pyridin-3-ylmethyl)propanamide (PubChem CID 3675333) has the molecular formula C21H18N4O6 and a molecular weight of 422.40 g/mol. Its IUPAC name is 3-[4-(3,5-dinitrophenoxy)phenyl]-N-(pyridin-3-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[4-(3,5-dinitrophenoxy)phenyl]-N-(pyridin-3-ylmethyl)propanamide
PubChem CID3675333
Molecular FormulaC21H18N4O6
Molecular Weight422.40 g/mol
Exact Mass422.12
IUPAC Name3-[4-(3,5-dinitrophenoxy)phenyl]-N-(pyridin-3-ylmethyl)propanamide
SMILESO=C(CCc1ccc(Oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1)NCc1cccnc1
InChIInChI=1S/C21H18N4O6/c26-21(23-14-16-2-1-9-22-13-16)8-5-15-3-6-19(7-4-15)31-20-11-17(24(27)28)10-18(12-20)25(29)30/h1-4,6-7,9-13H,5,8,14H2,(H,23,26)
InChIKeyVHUOYPFJOAMHQB-UHFFFAOYSA-N
XLogP3.94
TPSA137.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

3-[4-(difluoromethoxy)phenyl]-N-(pyridin-3-ylmethyl)propanamide
CID 35556031
3-[4-(3,5-dinitrophenoxy)phenyl]-N-(oxolan-2-ylmethyl)propanamide
CID 2861082
3-(3-bromophenyl)-N-(pyridin-3-ylmethyl)propanamide
CID 127122248
3-(3,4-diethoxyphenyl)-N-(pyridin-3-ylmethyl)propanamide
CID 38019578
N-[(3,4-dimethoxyphenyl)methyl]-3-pyridin-3-ylpropanamide
CID 9269124
2-(3,4-dihydroxy-5-nitrophenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 59594883
3-(3,4-dimethoxyphenyl)-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]propanamide
CID 112993071
3-(4-ethylphenoxy)-N-(pyridin-3-ylmethyl)propanamide
CID 108795745
N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3,5-dinitrobenzamide
CID 47739998
N-[[4-(dimethylamino)phenyl]methyl]-3-pyridin-3-ylpropanamide
CID 27888266
3-methoxy-N-(pyridin-3-ylmethyl)propanamide
CID 110839174
3-[4-(cyclopentylsulfamoyl)phenyl]-N-(pyridin-3-ylmethyl)propanamide
CID 110355634

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-dinitrophenoxy)phenyl]-N-(pyridin-3-ylmethyl)propanamide?
The IUPAC name of 3-[4-(3,5-dinitrophenoxy)phenyl]-N-(pyridin-3-ylmethyl)propanamide (CID 3675333) is 3-[4-(3,5-dinitrophenoxy)phenyl]-N-(pyridin-3-ylmethyl)propanamide.
What is the SMILES notation for 3-[4-(3,5-dinitrophenoxy)phenyl]-N-(pyridin-3-ylmethyl)propanamide?
The canonical SMILES for 3-[4-(3,5-dinitrophenoxy)phenyl]-N-(pyridin-3-ylmethyl)propanamide is O=C(CCc1ccc(Oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1)NCc1cccnc1.
What is the InChIKey of 3-[4-(3,5-dinitrophenoxy)phenyl]-N-(pyridin-3-ylmethyl)propanamide?
The InChIKey is VHUOYPFJOAMHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O6/c26-21(23-14-16-2-1-9-22-13-16)8-5-15-3-6-19(7-4-15)31-20-11-17(24(27)28)10-18(12-20)25(29)30/h1-4,6-7,9-13H,5,8,14H2,(H,23,26).
What are the key properties of 3-[4-(3,5-dinitrophenoxy)phenyl]-N-(pyridin-3-ylmethyl)propanamide?
3-[4-(3,5-dinitrophenoxy)phenyl]-N-(pyridin-3-ylmethyl)propanamide has a molecular weight of 422.40 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-dinitrophenoxy)phenyl]-N-(pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 3675333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).