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

C17H23N3O3 — CID 119567809

IUPACN-[1-(aminomethyl)cyclopentyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESNCC1(NC(=O)CCN2C(=O)COc3ccccc32)CCCC1
InChIInChI=1S/C17H23N3O3/c18-12-17(8-3-4-9-17)19-15(21)7-10-20-13-5-1-2-6-14(13)23-11-16(20)22/h1-2,5-6H,3-4,7-12,18H2,(H,19,21)
InChIKeyARQIVKZLQVSWBE-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.19
Rot. Bonds5

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

N-[1-(aminomethyl)cyclopentyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide (PubChem CID 119567809) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is N-[1-(aminomethyl)cyclopentyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide.

Molecular Properties

Compound NameN-[1-(aminomethyl)cyclopentyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
PubChem CID119567809
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC NameN-[1-(aminomethyl)cyclopentyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESNCC1(NC(=O)CCN2C(=O)COc3ccccc32)CCCC1
InChIInChI=1S/C17H23N3O3/c18-12-17(8-3-4-9-17)19-15(21)7-10-20-13-5-1-2-6-14(13)23-11-16(20)22/h1-2,5-6H,3-4,7-12,18H2,(H,19,21)
InChIKeyARQIVKZLQVSWBE-UHFFFAOYSA-N
XLogP1.19
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(aminomethyl)cyclopentyl]-3-(2-oxo-3,4-dihydroquinolin-1-yl)propanamide;hydrochloride
CID 119565152
N-[3-(aminomethyl)pentan-3-yl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 119571445
N-[(2S)-1-aminopropan-2-yl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide;hydrochloride
CID 120504850
methyl (2R)-3-hydroxy-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoate
CID 9278082
N-(3-methylbutan-2-yl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46651113
N-(2-methylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9191658
N-[2-(azepan-1-ium-1-yl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 3551660
[2-(cyclopentylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9463774
2,2-dimethyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid
CID 119249168
3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1S)-1-phenylethyl]propanamide
CID 6938465
1-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]cycloheptane-1-carboxylic acid
CID 120538712
N-[(1S,2R)-2-methylcyclohexyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 6938468

Frequently Asked Questions

What is the IUPAC name of N-[1-(aminomethyl)cyclopentyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The IUPAC name of N-[1-(aminomethyl)cyclopentyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide (CID 119567809) is N-[1-(aminomethyl)cyclopentyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide.
What is the SMILES notation for N-[1-(aminomethyl)cyclopentyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The canonical SMILES for N-[1-(aminomethyl)cyclopentyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide is NCC1(NC(=O)CCN2C(=O)COc3ccccc32)CCCC1.
What is the InChIKey of N-[1-(aminomethyl)cyclopentyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The InChIKey is ARQIVKZLQVSWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c18-12-17(8-3-4-9-17)19-15(21)7-10-20-13-5-1-2-6-14(13)23-11-16(20)22/h1-2,5-6H,3-4,7-12,18H2,(H,19,21).
What are the key properties of N-[1-(aminomethyl)cyclopentyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
N-[1-(aminomethyl)cyclopentyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide has a molecular weight of 317.39 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(aminomethyl)cyclopentyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide is sourced from PubChem (CID 119567809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).