7-(aminomethyl)-4-[3-(dimethylamino)propyl]-2-ethyl-1,4-benzoxazin-3-one

C16H25N3O2 — CID 82338672

IUPAC7-(aminomethyl)-4-[3-(dimethylamino)propyl]-2-ethyl-1,4-benzoxazin-3-one
SMILESCCC1Oc2cc(CN)ccc2N(CCCN(C)C)C1=O
InChIInChI=1S/C16H25N3O2/c1-4-14-16(20)19(9-5-8-18(2)3)13-7-6-12(11-17)10-15(13)21-14/h6-7,10,14H,4-5,8-9,11,17H2,1-3H3
InChIKeyZKFWQLJHSPIZPO-UHFFFAOYSA-N
MW291.40 g/mol
LogP1.60
Rot. Bonds6

About 7-(aminomethyl)-4-[3-(dimethylamino)propyl]-2-ethyl-1,4-benzoxazin-3-one

7-(aminomethyl)-4-[3-(dimethylamino)propyl]-2-ethyl-1,4-benzoxazin-3-one (PubChem CID 82338672) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is 7-(aminomethyl)-4-[3-(dimethylamino)propyl]-2-ethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-(aminomethyl)-4-[3-(dimethylamino)propyl]-2-ethyl-1,4-benzoxazin-3-one
PubChem CID82338672
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Name7-(aminomethyl)-4-[3-(dimethylamino)propyl]-2-ethyl-1,4-benzoxazin-3-one
SMILESCCC1Oc2cc(CN)ccc2N(CCCN(C)C)C1=O
InChIInChI=1S/C16H25N3O2/c1-4-14-16(20)19(9-5-8-18(2)3)13-7-6-12(11-17)10-15(13)21-14/h6-7,10,14H,4-5,8-9,11,17H2,1-3H3
InChIKeyZKFWQLJHSPIZPO-UHFFFAOYSA-N
XLogP1.60
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-aminopropyl)-2-ethyl-7-methyl-1,4-benzoxazin-3-one
CID 82142370
4-(2-aminoethyl)-2,6-diethyl-1,4-benzoxazin-3-one
CID 82142313
methyl 2-[7-(aminomethyl)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]propanoate
CID 82338649
7-amino-2-benzyl-4-[2-(dimethylamino)ethyl]-1,4-benzoxazin-3-one
CID 82229388
2-ethyl-7-(hydroxymethyl)-4-methyl-1,4-benzoxazin-3-one
CID 82338580
7-amino-2-ethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 82019360
4-benzyl-2-ethyl-7-(hydroxymethyl)-1,4-benzoxazin-3-one
CID 82338571
ethyl 3-[7-(aminomethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoate
CID 82338707
4-[3-(dimethylamino)propyl]-6-(hydroxymethyl)-2-methyl-1,4-benzoxazin-3-one
CID 82338297
methyl 2-ethyl-3-oxo-4-propyl-1,4-benzoxazine-7-carboxylate
CID 70261480
2-[4-[2-(dimethylamino)ethyl]-7-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid
CID 82025800
6-(aminomethyl)-2-methyl-4-propyl-1,4-benzoxazin-3-one
CID 82063129

Frequently Asked Questions

What is the IUPAC name of 7-(aminomethyl)-4-[3-(dimethylamino)propyl]-2-ethyl-1,4-benzoxazin-3-one?
The IUPAC name of 7-(aminomethyl)-4-[3-(dimethylamino)propyl]-2-ethyl-1,4-benzoxazin-3-one (CID 82338672) is 7-(aminomethyl)-4-[3-(dimethylamino)propyl]-2-ethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-(aminomethyl)-4-[3-(dimethylamino)propyl]-2-ethyl-1,4-benzoxazin-3-one?
The canonical SMILES for 7-(aminomethyl)-4-[3-(dimethylamino)propyl]-2-ethyl-1,4-benzoxazin-3-one is CCC1Oc2cc(CN)ccc2N(CCCN(C)C)C1=O.
What is the InChIKey of 7-(aminomethyl)-4-[3-(dimethylamino)propyl]-2-ethyl-1,4-benzoxazin-3-one?
The InChIKey is ZKFWQLJHSPIZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-4-14-16(20)19(9-5-8-18(2)3)13-7-6-12(11-17)10-15(13)21-14/h6-7,10,14H,4-5,8-9,11,17H2,1-3H3.
What are the key properties of 7-(aminomethyl)-4-[3-(dimethylamino)propyl]-2-ethyl-1,4-benzoxazin-3-one?
7-(aminomethyl)-4-[3-(dimethylamino)propyl]-2-ethyl-1,4-benzoxazin-3-one has a molecular weight of 291.40 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(aminomethyl)-4-[3-(dimethylamino)propyl]-2-ethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82338672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).