N-[3-(aminomethyl)pentan-3-yl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide

C17H25N3O3 — CID 119571445

IUPACN-[3-(aminomethyl)pentan-3-yl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCCC(CC)(CN)NC(=O)CCN1C(=O)COc2ccccc21
InChIInChI=1S/C17H25N3O3/c1-3-17(4-2,12-18)19-15(21)9-10-20-13-7-5-6-8-14(13)23-11-16(20)22/h5-8H,3-4,9-12,18H2,1-2H3,(H,19,21)
InChIKeyXJLUWPOMXKMLRG-UHFFFAOYSA-N
MW319.40 g/mol
LogP1.44
Rot. Bonds7

About N-[3-(aminomethyl)pentan-3-yl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide

N-[3-(aminomethyl)pentan-3-yl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide (PubChem CID 119571445) has the molecular formula C17H25N3O3 and a molecular weight of 319.40 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
PubChem CID119571445
Molecular FormulaC17H25N3O3
Molecular Weight319.40 g/mol
Exact Mass319.19
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCCC(CC)(CN)NC(=O)CCN1C(=O)COc2ccccc21
InChIInChI=1S/C17H25N3O3/c1-3-17(4-2,12-18)19-15(21)9-10-20-13-7-5-6-8-14(13)23-11-16(20)22/h5-8H,3-4,9-12,18H2,1-2H3,(H,19,21)
InChIKeyXJLUWPOMXKMLRG-UHFFFAOYSA-N
XLogP1.44
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1-aminopropan-2-yl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide;hydrochloride
CID 120504850
N-[1-(aminomethyl)cyclopentyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 119567809
2,2-dimethyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid
CID 119249168
N-(3-methylbutan-2-yl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46651113
N-(1-aminohexan-2-yl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 119668071
N-(2-methylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9191658
3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1S)-1-phenylethyl]propanamide
CID 6938465
N-[(1S,2R)-2-methylcyclohexyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 6938468
methyl (2R)-3-hydroxy-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoate
CID 9278082
methanol;4-propyl-1,4-benzoxazin-3-one
CID 91005222
4-(3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylbutanamide
CID 42787969
N-(3-cyclopentylpropyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 38857092

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide (CID 119571445) is N-[3-(aminomethyl)pentan-3-yl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide is CCC(CC)(CN)NC(=O)CCN1C(=O)COc2ccccc21.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The InChIKey is XJLUWPOMXKMLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-3-17(4-2,12-18)19-15(21)9-10-20-13-7-5-6-8-14(13)23-11-16(20)22/h5-8H,3-4,9-12,18H2,1-2H3,(H,19,21).
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
N-[3-(aminomethyl)pentan-3-yl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide has a molecular weight of 319.40 g/mol, XLogP of 1.44, 7 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]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide is sourced from PubChem (CID 119571445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).