4-[(1-benzylpiperidin-4-yl)amino]-3-nitrochromen-2-one

C21H21N3O4 — CID 3145908

IUPAC4-[(1-benzylpiperidin-4-yl)amino]-3-nitrochromen-2-one
SMILESO=c1oc2ccccc2c(NC2CCN(Cc3ccccc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C21H21N3O4/c25-21-20(24(26)27)19(17-8-4-5-9-18(17)28-21)22-16-10-12-23(13-11-16)14-15-6-2-1-3-7-15/h1-9,16,22H,10-14H2
InChIKeyBSKWFHNTZTVKQA-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.78
Rot. Bonds5

About 4-[(1-benzylpiperidin-4-yl)amino]-3-nitrochromen-2-one

4-[(1-benzylpiperidin-4-yl)amino]-3-nitrochromen-2-one (PubChem CID 3145908) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 4-[(1-benzylpiperidin-4-yl)amino]-3-nitrochromen-2-one.

Molecular Properties

Compound Name4-[(1-benzylpiperidin-4-yl)amino]-3-nitrochromen-2-one
PubChem CID3145908
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name4-[(1-benzylpiperidin-4-yl)amino]-3-nitrochromen-2-one
SMILESO=c1oc2ccccc2c(NC2CCN(Cc3ccccc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C21H21N3O4/c25-21-20(24(26)27)19(17-8-4-5-9-18(17)28-21)22-16-10-12-23(13-11-16)14-15-6-2-1-3-7-15/h1-9,16,22H,10-14H2
InChIKeyBSKWFHNTZTVKQA-UHFFFAOYSA-N
XLogP3.78
TPSA88.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(1-benzylpiperidin-4-yl)amino]-3-nitrochromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzylpiperidin-4-yl)amino]-3-nitrochromen-2-one?
The IUPAC name of 4-[(1-benzylpiperidin-4-yl)amino]-3-nitrochromen-2-one (CID 3145908) is 4-[(1-benzylpiperidin-4-yl)amino]-3-nitrochromen-2-one.
What is the SMILES notation for 4-[(1-benzylpiperidin-4-yl)amino]-3-nitrochromen-2-one?
The canonical SMILES for 4-[(1-benzylpiperidin-4-yl)amino]-3-nitrochromen-2-one is O=c1oc2ccccc2c(NC2CCN(Cc3ccccc3)CC2)c1[N+](=O)[O-].
What is the InChIKey of 4-[(1-benzylpiperidin-4-yl)amino]-3-nitrochromen-2-one?
The InChIKey is BSKWFHNTZTVKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c25-21-20(24(26)27)19(17-8-4-5-9-18(17)28-21)22-16-10-12-23(13-11-16)14-15-6-2-1-3-7-15/h1-9,16,22H,10-14H2.
What are the key properties of 4-[(1-benzylpiperidin-4-yl)amino]-3-nitrochromen-2-one?
4-[(1-benzylpiperidin-4-yl)amino]-3-nitrochromen-2-one has a molecular weight of 379.42 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzylpiperidin-4-yl)amino]-3-nitrochromen-2-one is sourced from PubChem (CID 3145908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).