[[1-(4-nitrophenyl)piperidin-4-ylidene]amino] 4-methylbenzoate

C19H19N3O4 — CID 3759082

IUPAC[[1-(4-nitrophenyl)piperidin-4-ylidene]amino] 4-methylbenzoate
SMILESCc1ccc(C(=O)ON=C2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C19H19N3O4/c1-14-2-4-15(5-3-14)19(23)26-20-16-10-12-21(13-11-16)17-6-8-18(9-7-17)22(24)25/h2-9H,10-13H2,1H3
InChIKeyGNDTZADVJAPKKZ-UHFFFAOYSA-N
MW353.38 g/mol
LogP3.72
Rot. Bonds4

About [[1-(4-nitrophenyl)piperidin-4-ylidene]amino] 4-methylbenzoate

[[1-(4-nitrophenyl)piperidin-4-ylidene]amino] 4-methylbenzoate (PubChem CID 3759082) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is [[1-(4-nitrophenyl)piperidin-4-ylidene]amino] 4-methylbenzoate.

Molecular Properties

Compound Name[[1-(4-nitrophenyl)piperidin-4-ylidene]amino] 4-methylbenzoate
PubChem CID3759082
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name[[1-(4-nitrophenyl)piperidin-4-ylidene]amino] 4-methylbenzoate
SMILESCc1ccc(C(=O)ON=C2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C19H19N3O4/c1-14-2-4-15(5-3-14)19(23)26-20-16-10-12-21(13-11-16)17-6-8-18(9-7-17)22(24)25/h2-9H,10-13H2,1H3
InChIKeyGNDTZADVJAPKKZ-UHFFFAOYSA-N
XLogP3.72
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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)piperidin-4-ylidene]amino] 4-methylbenzoate?
The IUPAC name of [[1-(4-nitrophenyl)piperidin-4-ylidene]amino] 4-methylbenzoate (CID 3759082) is [[1-(4-nitrophenyl)piperidin-4-ylidene]amino] 4-methylbenzoate.
What is the SMILES notation for [[1-(4-nitrophenyl)piperidin-4-ylidene]amino] 4-methylbenzoate?
The canonical SMILES for [[1-(4-nitrophenyl)piperidin-4-ylidene]amino] 4-methylbenzoate is Cc1ccc(C(=O)ON=C2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1.
What is the InChIKey of [[1-(4-nitrophenyl)piperidin-4-ylidene]amino] 4-methylbenzoate?
The InChIKey is GNDTZADVJAPKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-14-2-4-15(5-3-14)19(23)26-20-16-10-12-21(13-11-16)17-6-8-18(9-7-17)22(24)25/h2-9H,10-13H2,1H3.
What are the key properties of [[1-(4-nitrophenyl)piperidin-4-ylidene]amino] 4-methylbenzoate?
[[1-(4-nitrophenyl)piperidin-4-ylidene]amino] 4-methylbenzoate has a molecular weight of 353.38 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(4-nitrophenyl)piperidin-4-ylidene]amino] 4-methylbenzoate is sourced from PubChem (CID 3759082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).