1-(4-nitrophenyl)-3-[4-(pyridin-4-ylmethyl)anilino]propan-1-one

C21H19N3O3 — CID 1287136

IUPAC1-(4-nitrophenyl)-3-[4-(pyridin-4-ylmethyl)anilino]propan-1-one
SMILESO=C(CCNc1ccc(Cc2ccncc2)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H19N3O3/c25-21(18-3-7-20(8-4-18)24(26)27)11-14-23-19-5-1-16(2-6-19)15-17-9-12-22-13-10-17/h1-10,12-13,23H,11,14-15H2
InChIKeyAXUSWWVSARYCQT-UHFFFAOYSA-N
MW361.40 g/mol
LogP4.27
Rot. Bonds8

About 1-(4-nitrophenyl)-3-[4-(pyridin-4-ylmethyl)anilino]propan-1-one

1-(4-nitrophenyl)-3-[4-(pyridin-4-ylmethyl)anilino]propan-1-one (PubChem CID 1287136) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-3-[4-(pyridin-4-ylmethyl)anilino]propan-1-one.

Molecular Properties

Compound Name1-(4-nitrophenyl)-3-[4-(pyridin-4-ylmethyl)anilino]propan-1-one
PubChem CID1287136
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name1-(4-nitrophenyl)-3-[4-(pyridin-4-ylmethyl)anilino]propan-1-one
SMILESO=C(CCNc1ccc(Cc2ccncc2)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H19N3O3/c25-21(18-3-7-20(8-4-18)24(26)27)11-14-23-19-5-1-16(2-6-19)15-17-9-12-22-13-10-17/h1-10,12-13,23H,11,14-15H2
InChIKeyAXUSWWVSARYCQT-UHFFFAOYSA-N
XLogP4.27
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-3-[4-(pyridin-4-ylmethyl)anilino]propan-1-one?
The IUPAC name of 1-(4-nitrophenyl)-3-[4-(pyridin-4-ylmethyl)anilino]propan-1-one (CID 1287136) is 1-(4-nitrophenyl)-3-[4-(pyridin-4-ylmethyl)anilino]propan-1-one.
What is the SMILES notation for 1-(4-nitrophenyl)-3-[4-(pyridin-4-ylmethyl)anilino]propan-1-one?
The canonical SMILES for 1-(4-nitrophenyl)-3-[4-(pyridin-4-ylmethyl)anilino]propan-1-one is O=C(CCNc1ccc(Cc2ccncc2)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrophenyl)-3-[4-(pyridin-4-ylmethyl)anilino]propan-1-one?
The InChIKey is AXUSWWVSARYCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c25-21(18-3-7-20(8-4-18)24(26)27)11-14-23-19-5-1-16(2-6-19)15-17-9-12-22-13-10-17/h1-10,12-13,23H,11,14-15H2.
What are the key properties of 1-(4-nitrophenyl)-3-[4-(pyridin-4-ylmethyl)anilino]propan-1-one?
1-(4-nitrophenyl)-3-[4-(pyridin-4-ylmethyl)anilino]propan-1-one has a molecular weight of 361.40 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-3-[4-(pyridin-4-ylmethyl)anilino]propan-1-one is sourced from PubChem (CID 1287136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).