2-ethyl-4-propyl-6-(pyrrolidin-2-ylmethyl)-1,4-benzoxazin-3-one

C18H26N2O2 — CID 82339889

IUPAC2-ethyl-4-propyl-6-(pyrrolidin-2-ylmethyl)-1,4-benzoxazin-3-one
SMILESCCCN1C(=O)C(CC)Oc2ccc(CC3CCCN3)cc21
InChIInChI=1S/C18H26N2O2/c1-3-10-20-15-12-13(11-14-6-5-9-19-14)7-8-17(15)22-16(4-2)18(20)21/h7-8,12,14,16,19H,3-6,9-11H2,1-2H3
InChIKeyMINZYFCWNWMUQJ-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.90
Rot. Bonds5

About 2-ethyl-4-propyl-6-(pyrrolidin-2-ylmethyl)-1,4-benzoxazin-3-one

2-ethyl-4-propyl-6-(pyrrolidin-2-ylmethyl)-1,4-benzoxazin-3-one (PubChem CID 82339889) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 2-ethyl-4-propyl-6-(pyrrolidin-2-ylmethyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-ethyl-4-propyl-6-(pyrrolidin-2-ylmethyl)-1,4-benzoxazin-3-one
PubChem CID82339889
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name2-ethyl-4-propyl-6-(pyrrolidin-2-ylmethyl)-1,4-benzoxazin-3-one
SMILESCCCN1C(=O)C(CC)Oc2ccc(CC3CCCN3)cc21
InChIInChI=1S/C18H26N2O2/c1-3-10-20-15-12-13(11-14-6-5-9-19-14)7-8-17(15)22-16(4-2)18(20)21/h7-8,12,14,16,19H,3-6,9-11H2,1-2H3
InChIKeyMINZYFCWNWMUQJ-UHFFFAOYSA-N
XLogP2.90
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-4-prop-2-enyl-6-(pyrrolidin-2-ylmethyl)-1,4-benzoxazin-3-one
CID 82339954
2,4-dimethyl-6-(piperidin-2-ylmethyl)-1,4-benzoxazin-3-one
CID 82339601
4-(2-aminoethyl)-2,6-diethyl-1,4-benzoxazin-3-one
CID 82142313
1-[2-ethyl-6-(piperidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 82340588
2,2-dimethyl-6-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one
CID 82339550
1-[6-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one
CID 82340688
6-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one
CID 82231447
6-(aminomethyl)-2-methyl-4-propyl-1,4-benzoxazin-3-one
CID 82063129
2-propan-2-yl-6-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one
CID 82339524
4-[(2-ethyl-3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]-4-oxobutanoic acid
CID 82035006
2-ethyl-4-methyl-6-(piperidine-2-carbonyl)-1,4-benzoxazin-3-one
CID 82339617
1-methyl-6-(piperidin-2-ylmethyl)-3,4-dihydroquinolin-2-one
CID 82500114

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-propyl-6-(pyrrolidin-2-ylmethyl)-1,4-benzoxazin-3-one?
The IUPAC name of 2-ethyl-4-propyl-6-(pyrrolidin-2-ylmethyl)-1,4-benzoxazin-3-one (CID 82339889) is 2-ethyl-4-propyl-6-(pyrrolidin-2-ylmethyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-ethyl-4-propyl-6-(pyrrolidin-2-ylmethyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 2-ethyl-4-propyl-6-(pyrrolidin-2-ylmethyl)-1,4-benzoxazin-3-one is CCCN1C(=O)C(CC)Oc2ccc(CC3CCCN3)cc21.
What is the InChIKey of 2-ethyl-4-propyl-6-(pyrrolidin-2-ylmethyl)-1,4-benzoxazin-3-one?
The InChIKey is MINZYFCWNWMUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-3-10-20-15-12-13(11-14-6-5-9-19-14)7-8-17(15)22-16(4-2)18(20)21/h7-8,12,14,16,19H,3-6,9-11H2,1-2H3.
What are the key properties of 2-ethyl-4-propyl-6-(pyrrolidin-2-ylmethyl)-1,4-benzoxazin-3-one?
2-ethyl-4-propyl-6-(pyrrolidin-2-ylmethyl)-1,4-benzoxazin-3-one has a molecular weight of 302.42 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-propyl-6-(pyrrolidin-2-ylmethyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 82339889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).