N-(3-pyrrolidin-1-ylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

C16H23N3O2 — CID 43173377

IUPACN-(3-pyrrolidin-1-ylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
SMILESO=C(NCCCN1CCCC1)C1CNc2ccccc2O1
InChIInChI=1S/C16H23N3O2/c20-16(17-8-5-11-19-9-3-4-10-19)15-12-18-13-6-1-2-7-14(13)21-15/h1-2,6-7,15,18H,3-5,8-12H2,(H,17,20)
InChIKeyPPLYXLHZMSZMLO-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.46
Rot. Bonds5

About N-(3-pyrrolidin-1-ylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

N-(3-pyrrolidin-1-ylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (PubChem CID 43173377) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is N-(3-pyrrolidin-1-ylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-(3-pyrrolidin-1-ylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
PubChem CID43173377
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC NameN-(3-pyrrolidin-1-ylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
SMILESO=C(NCCCN1CCCC1)C1CNc2ccccc2O1
InChIInChI=1S/C16H23N3O2/c20-16(17-8-5-11-19-9-3-4-10-19)15-12-18-13-6-1-2-7-14(13)21-15/h1-2,6-7,15,18H,3-5,8-12H2,(H,17,20)
InChIKeyPPLYXLHZMSZMLO-UHFFFAOYSA-N
XLogP1.46
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxyethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 43242556
(3R)-N-[3-(azepan-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41368308
N-(2-pyrazol-1-ylethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 61460848
(2S)-N-[3-(azepan-1-yl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30382796
N-methyl-N-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 63207842
N-(2-imidazol-1-ylethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 61324510
N-(cyclobutylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 43298737
N-(2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 24706737
N-[(1-methylpyrrol-2-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 106416776
N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 106416115
tert-butyl 2-[[(2S)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]acetate
CID 67626027
N-(1-methylpyrrolidin-3-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 61465097

Frequently Asked Questions

What is the IUPAC name of N-(3-pyrrolidin-1-ylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-(3-pyrrolidin-1-ylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (CID 43173377) is N-(3-pyrrolidin-1-ylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-(3-pyrrolidin-1-ylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-(3-pyrrolidin-1-ylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is O=C(NCCCN1CCCC1)C1CNc2ccccc2O1.
What is the InChIKey of N-(3-pyrrolidin-1-ylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The InChIKey is PPLYXLHZMSZMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c20-16(17-8-5-11-19-9-3-4-10-19)15-12-18-13-6-1-2-7-14(13)21-15/h1-2,6-7,15,18H,3-5,8-12H2,(H,17,20).
What are the key properties of N-(3-pyrrolidin-1-ylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
N-(3-pyrrolidin-1-ylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide has a molecular weight of 289.38 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-pyrrolidin-1-ylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 43173377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).