[3-(4-aminophenyl)-2H-1,3-benzoxazol-6-yl]-pyrrolidin-1-ylmethanone

C18H19N3O2 — CID 163881106

IUPAC[3-(4-aminophenyl)-2H-1,3-benzoxazol-6-yl]-pyrrolidin-1-ylmethanone
SMILESNc1ccc(N2COc3cc(C(=O)N4CCCC4)ccc32)cc1
InChIInChI=1S/C18H19N3O2/c19-14-4-6-15(7-5-14)21-12-23-17-11-13(3-8-16(17)21)18(22)20-9-1-2-10-20/h3-8,11H,1-2,9-10,12,19H2
InChIKeyPTGRFIPTOBAUAB-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.99
Rot. Bonds2

About [3-(4-aminophenyl)-2H-1,3-benzoxazol-6-yl]-pyrrolidin-1-ylmethanone

[3-(4-aminophenyl)-2H-1,3-benzoxazol-6-yl]-pyrrolidin-1-ylmethanone (PubChem CID 163881106) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is [3-(4-aminophenyl)-2H-1,3-benzoxazol-6-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[3-(4-aminophenyl)-2H-1,3-benzoxazol-6-yl]-pyrrolidin-1-ylmethanone
PubChem CID163881106
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name[3-(4-aminophenyl)-2H-1,3-benzoxazol-6-yl]-pyrrolidin-1-ylmethanone
SMILESNc1ccc(N2COc3cc(C(=O)N4CCCC4)ccc32)cc1
InChIInChI=1S/C18H19N3O2/c19-14-4-6-15(7-5-14)21-12-23-17-11-13(3-8-16(17)21)18(22)20-9-1-2-10-20/h3-8,11H,1-2,9-10,12,19H2
InChIKeyPTGRFIPTOBAUAB-UHFFFAOYSA-N
XLogP2.99
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[3-[2-[hydroxy(methoxy)methyl]phenyl]-2H-1,3-benzoxazol-6-yl]-pyrrolidin-1-ylmethanone
CID 163520525
(4-aminophenyl)-(azepan-1-yl)methanone;hydrochloride
CID 119669539
6-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]pyridine-3-carboxamide
CID 167390411
2,3-dihydro-1,4-benzodioxin-6-yl(piperidin-1-yl)methanone
CID 2890
methyl 3-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate
CID 154994557
(4,4-difluoropiperidin-1-yl)-[4-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methanone
CID 176677873
2,3-dihydro-1-benzofuran-5-yl(pyrrolidin-1-yl)methanone
CID 60739558
4-[7-(4-fluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-methylbenzamide
CID 176661485
2-methyl-7-[(3R)-3-methyl-8-(piperidine-1-carbonyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 167390609
3,4-dihydro-2H-chromen-6-yl(piperidin-1-yl)methanone
CID 110693318
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
(3-aminophenyl)-(azocan-1-yl)methanone;hydrochloride
CID 119676424

Frequently Asked Questions

What is the IUPAC name of [3-(4-aminophenyl)-2H-1,3-benzoxazol-6-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [3-(4-aminophenyl)-2H-1,3-benzoxazol-6-yl]-pyrrolidin-1-ylmethanone (CID 163881106) is [3-(4-aminophenyl)-2H-1,3-benzoxazol-6-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [3-(4-aminophenyl)-2H-1,3-benzoxazol-6-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [3-(4-aminophenyl)-2H-1,3-benzoxazol-6-yl]-pyrrolidin-1-ylmethanone is Nc1ccc(N2COc3cc(C(=O)N4CCCC4)ccc32)cc1.
What is the InChIKey of [3-(4-aminophenyl)-2H-1,3-benzoxazol-6-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is PTGRFIPTOBAUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2/c19-14-4-6-15(7-5-14)21-12-23-17-11-13(3-8-16(17)21)18(22)20-9-1-2-10-20/h3-8,11H,1-2,9-10,12,19H2.
What are the key properties of [3-(4-aminophenyl)-2H-1,3-benzoxazol-6-yl]-pyrrolidin-1-ylmethanone?
[3-(4-aminophenyl)-2H-1,3-benzoxazol-6-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 309.37 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-aminophenyl)-2H-1,3-benzoxazol-6-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 163881106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).