6-amino-5-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-3H-1,3-benzoxazol-2-one

C15H22N4O2 — CID 115425756

IUPAC6-amino-5-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-3H-1,3-benzoxazol-2-one
SMILESCCN1CCCC1CN(C)c1cc2[nH]c(=O)oc2cc1N
InChIInChI=1S/C15H22N4O2/c1-3-19-6-4-5-10(19)9-18(2)13-8-12-14(7-11(13)16)21-15(20)17-12/h7-8,10H,3-6,9,16H2,1-2H3,(H,17,20)
InChIKeyUGLJZENUICIRID-UHFFFAOYSA-N
MW290.37 g/mol
LogP1.62
Rot. Bonds4

About 6-amino-5-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-3H-1,3-benzoxazol-2-one

6-amino-5-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-3H-1,3-benzoxazol-2-one (PubChem CID 115425756) has the molecular formula C15H22N4O2 and a molecular weight of 290.37 g/mol. Its IUPAC name is 6-amino-5-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-amino-5-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-3H-1,3-benzoxazol-2-one
PubChem CID115425756
Molecular FormulaC15H22N4O2
Molecular Weight290.37 g/mol
Exact Mass290.17
IUPAC Name6-amino-5-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-3H-1,3-benzoxazol-2-one
SMILESCCN1CCCC1CN(C)c1cc2[nH]c(=O)oc2cc1N
InChIInChI=1S/C15H22N4O2/c1-3-19-6-4-5-10(19)9-18(2)13-8-12-14(7-11(13)16)21-15(20)17-12/h7-8,10H,3-6,9,16H2,1-2H3,(H,17,20)
InChIKeyUGLJZENUICIRID-UHFFFAOYSA-N
XLogP1.62
TPSA78.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-N-methylbenzamide
CID 82992382
4-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-methyl-6-(trifluoromethyl)pyridine-3,4-diamine
CID 106747884
2-amino-5-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-4-fluorobenzamide
CID 79309783
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 4889482
6-amino-5-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3H-1,3-benzoxazol-2-one
CID 115425538
6-[3-[[(1-ethylpyrrolidin-2-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-4-fluorophenyl]-3H-1,3-benzoxazol-2-one
CID 68747542
2-amino-4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]benzoic acid
CID 104500754
1-[5-bromo-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]phenyl]ethanone
CID 82966904
2-(aminomethyl)-4-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylaniline
CID 79304544
2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-5-nitrobenzaldehyde
CID 79309983
1-[2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]phenyl]propan-1-one
CID 115994648
1-[5-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]furan-2-yl]ethanone
CID 104651800

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-amino-5-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-3H-1,3-benzoxazol-2-one (CID 115425756) is 6-amino-5-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-amino-5-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-amino-5-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-3H-1,3-benzoxazol-2-one is CCN1CCCC1CN(C)c1cc2[nH]c(=O)oc2cc1N.
What is the InChIKey of 6-amino-5-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-3H-1,3-benzoxazol-2-one?
The InChIKey is UGLJZENUICIRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2/c1-3-19-6-4-5-10(19)9-18(2)13-8-12-14(7-11(13)16)21-15(20)17-12/h7-8,10H,3-6,9,16H2,1-2H3,(H,17,20).
What are the key properties of 6-amino-5-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-3H-1,3-benzoxazol-2-one?
6-amino-5-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-3H-1,3-benzoxazol-2-one has a molecular weight of 290.37 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115425756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).