6-[1-[(3,3-dimethylcyclopentyl)amino]ethyl]-4H-1,4-benzoxazin-3-one

C17H24N2O2 — CID 104530994

IUPAC6-[1-[(3,3-dimethylcyclopentyl)amino]ethyl]-4H-1,4-benzoxazin-3-one
SMILESCC(NC1CCC(C)(C)C1)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C17H24N2O2/c1-11(18-13-6-7-17(2,3)9-13)12-4-5-15-14(8-12)19-16(20)10-21-15/h4-5,8,11,13,18H,6-7,9-10H2,1-3H3,(H,19,20)
InChIKeyKXHNDGMBANQSNV-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.25
Rot. Bonds3

About 6-[1-[(3,3-dimethylcyclopentyl)amino]ethyl]-4H-1,4-benzoxazin-3-one

6-[1-[(3,3-dimethylcyclopentyl)amino]ethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 104530994) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 6-[1-[(3,3-dimethylcyclopentyl)amino]ethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[1-[(3,3-dimethylcyclopentyl)amino]ethyl]-4H-1,4-benzoxazin-3-one
PubChem CID104530994
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name6-[1-[(3,3-dimethylcyclopentyl)amino]ethyl]-4H-1,4-benzoxazin-3-one
SMILESCC(NC1CCC(C)(C)C1)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C17H24N2O2/c1-11(18-13-6-7-17(2,3)9-13)12-4-5-15-14(8-12)19-16(20)10-21-15/h4-5,8,11,13,18H,6-7,9-10H2,1-3H3,(H,19,20)
InChIKeyKXHNDGMBANQSNV-UHFFFAOYSA-N
XLogP3.25
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-[1-(cyclopentylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 43200721
6-[1-(oxan-4-ylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 43609607
6-[1-[(1,1-dioxothiolan-3-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one
CID 43098081
6-[1-[(3-methoxycyclobutyl)amino]ethyl]-4H-1,4-benzoxazin-3-one
CID 104871419
6-[1-[(2-methyloxan-4-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one
CID 103910296
6-[1-[(2,3-dimethylcyclopentyl)amino]ethyl]-4H-1,4-benzoxazin-3-one
CID 64907786
N-(3,3-dimethylcyclopentyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 115881758
6-[1-(thiolan-3-ylmethylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 107165855
6-[1-(but-3-yn-2-ylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 114415203
6-[(1R)-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 47003494
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoic acid
CID 61499457
6-[bromo-(2,2-dimethylcyclopropyl)methyl]-4H-1,4-benzoxazin-3-one
CID 107002724

Frequently Asked Questions

What is the IUPAC name of 6-[1-[(3,3-dimethylcyclopentyl)amino]ethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[1-[(3,3-dimethylcyclopentyl)amino]ethyl]-4H-1,4-benzoxazin-3-one (CID 104530994) is 6-[1-[(3,3-dimethylcyclopentyl)amino]ethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[1-[(3,3-dimethylcyclopentyl)amino]ethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[1-[(3,3-dimethylcyclopentyl)amino]ethyl]-4H-1,4-benzoxazin-3-one is CC(NC1CCC(C)(C)C1)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[1-[(3,3-dimethylcyclopentyl)amino]ethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is KXHNDGMBANQSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-11(18-13-6-7-17(2,3)9-13)12-4-5-15-14(8-12)19-16(20)10-21-15/h4-5,8,11,13,18H,6-7,9-10H2,1-3H3,(H,19,20).
What are the key properties of 6-[1-[(3,3-dimethylcyclopentyl)amino]ethyl]-4H-1,4-benzoxazin-3-one?
6-[1-[(3,3-dimethylcyclopentyl)amino]ethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 288.39 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(3,3-dimethylcyclopentyl)amino]ethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 104530994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).