N-[3-(aminomethyl)pentan-3-yl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride

C17H26ClN3O3 — CID 119570584

IUPACN-[3-(aminomethyl)pentan-3-yl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
SMILESCCC(CC)(CN)NC(=O)CN1C(=O)C(C)Oc2ccccc21.Cl
InChIInChI=1S/C17H25N3O3.ClH/c1-4-17(5-2,11-18)19-15(21)10-20-13-8-6-7-9-14(13)23-12(3)16(20)22;/h6-9,12H,4-5,10-11,18H2,1-3H3,(H,19,21);1H
InChIKeyAALVRYSREJTHBI-UHFFFAOYSA-N
MW355.87 g/mol
LogP1.86
Rot. Bonds6

About N-[3-(aminomethyl)pentan-3-yl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride

N-[3-(aminomethyl)pentan-3-yl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride (PubChem CID 119570584) has the molecular formula C17H26ClN3O3 and a molecular weight of 355.87 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
PubChem CID119570584
Molecular FormulaC17H26ClN3O3
Molecular Weight355.87 g/mol
Exact Mass355.17
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
SMILESCCC(CC)(CN)NC(=O)CN1C(=O)C(C)Oc2ccccc21.Cl
InChIInChI=1S/C17H25N3O3.ClH/c1-4-17(5-2,11-18)19-15(21)10-20-13-8-6-7-9-14(13)23-12(3)16(20)22;/h6-9,12H,4-5,10-11,18H2,1-3H3,(H,19,21);1H
InChIKeyAALVRYSREJTHBI-UHFFFAOYSA-N
XLogP1.86
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[3-(aminomethyl)pentan-3-yl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride with MolForge

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Related Compounds

2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide
CID 28520009
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide
CID 7437484
N-butyl-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18132070
N-[2-(ethylamino)ethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119507397
N-[2-(methylamino)ethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119502456
N-[(2S)-butan-2-yl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 28522105
2-methyl-4-(2-oxobutyl)-1,4-benzoxazin-3-one
CID 62038277
N-(1-amino-2-methylpropan-2-yl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 119523843
N'-methyl-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N'-phenylacetohydrazide
CID 18132260
4-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid
CID 23409297
2-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzamide
CID 23409985
N-(2-amino-2-phenylethyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119528686

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride (CID 119570584) is N-[3-(aminomethyl)pentan-3-yl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride is CCC(CC)(CN)NC(=O)CN1C(=O)C(C)Oc2ccccc21.Cl.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride?
The InChIKey is AALVRYSREJTHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3.ClH/c1-4-17(5-2,11-18)19-15(21)10-20-13-8-6-7-9-14(13)23-12(3)16(20)22;/h6-9,12H,4-5,10-11,18H2,1-3H3,(H,19,21);1H.
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride?
N-[3-(aminomethyl)pentan-3-yl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride has a molecular weight of 355.87 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)pentan-3-yl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride is sourced from PubChem (CID 119570584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).