2-[(3R)-4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide

C24H31N3O2 — CID 97043879

IUPAC2-[(3R)-4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide
SMILESO=C(C[C@@H]1COc2ccccc2N1Cc1ccccc1)NCCCN1CCCC1
InChIInChI=1S/C24H31N3O2/c28-24(25-13-8-16-26-14-6-7-15-26)17-21-19-29-23-12-5-4-11-22(23)27(21)18-20-9-2-1-3-10-20/h1-5,9-12,21H,6-8,13-19H2,(H,25,28)/t21-/m1/s1
InChIKeyNZDTWMIXNZINNP-OAQYLSRUSA-N
MW393.53 g/mol
LogP3.45
Rot. Bonds8

About 2-[(3R)-4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide

2-[(3R)-4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide (PubChem CID 97043879) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 2-[(3R)-4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide.

Molecular Properties

Compound Name2-[(3R)-4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide
PubChem CID97043879
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name2-[(3R)-4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide
SMILESO=C(C[C@@H]1COc2ccccc2N1Cc1ccccc1)NCCCN1CCCC1
InChIInChI=1S/C24H31N3O2/c28-24(25-13-8-16-26-14-6-7-15-26)17-21-19-29-23-12-5-4-11-22(23)27(21)18-20-9-2-1-3-10-20/h1-5,9-12,21H,6-8,13-19H2,(H,25,28)/t21-/m1/s1
InChIKeyNZDTWMIXNZINNP-OAQYLSRUSA-N
XLogP3.45
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)-N-cyclooctylacetamide
CID 53034029
2-[(3R)-4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-(4-chlorophenyl)acetamide
CID 93065925
2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 53077827
2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)-N-(4-methylphenyl)acetamide
CID 53034040
2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)-1-(4-methylpiperazin-1-yl)ethanone
CID 53034034
N-benzyl-2-(4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-3-yl)acetamide
CID 53034093
2-[(3R)-4-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-N-prop-2-enylacetamide
CID 95055991
2-(4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 53034079
(3R)-N-[3-(azepan-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41368308
N-benzyl-2-(4-benzyl-5,6-dioxomorpholin-3-yl)acetamide
CID 4913572
2-[(3S)-4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-3-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 95055965
2-[(3R)-4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-cyclopentylacetamide
CID 95055889

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide?
The IUPAC name of 2-[(3R)-4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide (CID 97043879) is 2-[(3R)-4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide.
What is the SMILES notation for 2-[(3R)-4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide?
The canonical SMILES for 2-[(3R)-4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide is O=C(C[C@@H]1COc2ccccc2N1Cc1ccccc1)NCCCN1CCCC1.
What is the InChIKey of 2-[(3R)-4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide?
The InChIKey is NZDTWMIXNZINNP-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H31N3O2/c28-24(25-13-8-16-26-14-6-7-15-26)17-21-19-29-23-12-5-4-11-22(23)27(21)18-20-9-2-1-3-10-20/h1-5,9-12,21H,6-8,13-19H2,(H,25,28)/t21-/m1/s1.
What are the key properties of 2-[(3R)-4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide?
2-[(3R)-4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide has a molecular weight of 393.53 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide is sourced from PubChem (CID 97043879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).