4-[(1-benzylpyrrolidin-3-yl)amino]naphthalene-1,2-dione

C21H20N2O2 — CID 122196522

IUPAC4-[(1-benzylpyrrolidin-3-yl)amino]naphthalene-1,2-dione
SMILESO=C1C=C(NC2CCN(Cc3ccccc3)C2)c2ccccc2C1=O
InChIInChI=1S/C21H20N2O2/c24-20-12-19(17-8-4-5-9-18(17)21(20)25)22-16-10-11-23(14-16)13-15-6-2-1-3-7-15/h1-9,12,16,22H,10-11,13-14H2
InChIKeyYGZHPVVOTRDMLJ-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.66
Rot. Bonds4

About 4-[(1-benzylpyrrolidin-3-yl)amino]naphthalene-1,2-dione

4-[(1-benzylpyrrolidin-3-yl)amino]naphthalene-1,2-dione (PubChem CID 122196522) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 4-[(1-benzylpyrrolidin-3-yl)amino]naphthalene-1,2-dione.

Molecular Properties

Compound Name4-[(1-benzylpyrrolidin-3-yl)amino]naphthalene-1,2-dione
PubChem CID122196522
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name4-[(1-benzylpyrrolidin-3-yl)amino]naphthalene-1,2-dione
SMILESO=C1C=C(NC2CCN(Cc3ccccc3)C2)c2ccccc2C1=O
InChIInChI=1S/C21H20N2O2/c24-20-12-19(17-8-4-5-9-18(17)21(20)25)22-16-10-11-23(14-16)13-15-6-2-1-3-7-15/h1-9,12,16,22H,10-11,13-14H2
InChIKeyYGZHPVVOTRDMLJ-UHFFFAOYSA-N
XLogP2.66
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzylpyrrolidin-3-yl)amino]naphthalene-1,2-dione?
The IUPAC name of 4-[(1-benzylpyrrolidin-3-yl)amino]naphthalene-1,2-dione (CID 122196522) is 4-[(1-benzylpyrrolidin-3-yl)amino]naphthalene-1,2-dione.
What is the SMILES notation for 4-[(1-benzylpyrrolidin-3-yl)amino]naphthalene-1,2-dione?
The canonical SMILES for 4-[(1-benzylpyrrolidin-3-yl)amino]naphthalene-1,2-dione is O=C1C=C(NC2CCN(Cc3ccccc3)C2)c2ccccc2C1=O.
What is the InChIKey of 4-[(1-benzylpyrrolidin-3-yl)amino]naphthalene-1,2-dione?
The InChIKey is YGZHPVVOTRDMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2/c24-20-12-19(17-8-4-5-9-18(17)21(20)25)22-16-10-11-23(14-16)13-15-6-2-1-3-7-15/h1-9,12,16,22H,10-11,13-14H2.
What are the key properties of 4-[(1-benzylpyrrolidin-3-yl)amino]naphthalene-1,2-dione?
4-[(1-benzylpyrrolidin-3-yl)amino]naphthalene-1,2-dione has a molecular weight of 332.40 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzylpyrrolidin-3-yl)amino]naphthalene-1,2-dione is sourced from PubChem (CID 122196522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).