6-amino-2-[(4-pyrrolidin-1-ylphenyl)methyl]-4H-1,4-benzoxazin-3-one

C19H21N3O2 — CID 82228614

IUPAC6-amino-2-[(4-pyrrolidin-1-ylphenyl)methyl]-4H-1,4-benzoxazin-3-one
SMILESNc1ccc2c(c1)NC(=O)C(Cc1ccc(N3CCCC3)cc1)O2
InChIInChI=1S/C19H21N3O2/c20-14-5-8-17-16(12-14)21-19(23)18(24-17)11-13-3-6-15(7-4-13)22-9-1-2-10-22/h3-8,12,18H,1-2,9-11,20H2,(H,21,23)
InChIKeyCMDYSEWJDZXZJU-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.81
Rot. Bonds3

About 6-amino-2-[(4-pyrrolidin-1-ylphenyl)methyl]-4H-1,4-benzoxazin-3-one

6-amino-2-[(4-pyrrolidin-1-ylphenyl)methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 82228614) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 6-amino-2-[(4-pyrrolidin-1-ylphenyl)methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-amino-2-[(4-pyrrolidin-1-ylphenyl)methyl]-4H-1,4-benzoxazin-3-one
PubChem CID82228614
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name6-amino-2-[(4-pyrrolidin-1-ylphenyl)methyl]-4H-1,4-benzoxazin-3-one
SMILESNc1ccc2c(c1)NC(=O)C(Cc1ccc(N3CCCC3)cc1)O2
InChIInChI=1S/C19H21N3O2/c20-14-5-8-17-16(12-14)21-19(23)18(24-17)11-13-3-6-15(7-4-13)22-9-1-2-10-22/h3-8,12,18H,1-2,9-11,20H2,(H,21,23)
InChIKeyCMDYSEWJDZXZJU-UHFFFAOYSA-N
XLogP2.81
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[(4-pyrrolidin-1-ylphenyl)methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-amino-2-[(4-pyrrolidin-1-ylphenyl)methyl]-4H-1,4-benzoxazin-3-one (CID 82228614) is 6-amino-2-[(4-pyrrolidin-1-ylphenyl)methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-amino-2-[(4-pyrrolidin-1-ylphenyl)methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-amino-2-[(4-pyrrolidin-1-ylphenyl)methyl]-4H-1,4-benzoxazin-3-one is Nc1ccc2c(c1)NC(=O)C(Cc1ccc(N3CCCC3)cc1)O2.
What is the InChIKey of 6-amino-2-[(4-pyrrolidin-1-ylphenyl)methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is CMDYSEWJDZXZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c20-14-5-8-17-16(12-14)21-19(23)18(24-17)11-13-3-6-15(7-4-13)22-9-1-2-10-22/h3-8,12,18H,1-2,9-11,20H2,(H,21,23).
What are the key properties of 6-amino-2-[(4-pyrrolidin-1-ylphenyl)methyl]-4H-1,4-benzoxazin-3-one?
6-amino-2-[(4-pyrrolidin-1-ylphenyl)methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 323.40 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[(4-pyrrolidin-1-ylphenyl)methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82228614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).