4-[2-[4-(3-aminopropoxy)piperidin-1-yl]-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one

C18H24N4O6 — CID 119662071

IUPAC4-[2-[4-(3-aminopropoxy)piperidin-1-yl]-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one
SMILESNCCCOC1CCN(C(=O)CN2C(=O)COc3ccc([N+](=O)[O-])cc32)CC1
InChIInChI=1S/C18H24N4O6/c19-6-1-9-27-14-4-7-20(8-5-14)17(23)11-21-15-10-13(22(25)26)2-3-16(15)28-12-18(21)24/h2-3,10,14H,1,4-9,11-12,19H2
InChIKeyYQIAWKDJTAPSRV-UHFFFAOYSA-N
MW392.41 g/mol
LogP0.68
Rot. Bonds7

About 4-[2-[4-(3-aminopropoxy)piperidin-1-yl]-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one

4-[2-[4-(3-aminopropoxy)piperidin-1-yl]-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one (PubChem CID 119662071) has the molecular formula C18H24N4O6 and a molecular weight of 392.41 g/mol. Its IUPAC name is 4-[2-[4-(3-aminopropoxy)piperidin-1-yl]-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[2-[4-(3-aminopropoxy)piperidin-1-yl]-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one
PubChem CID119662071
Molecular FormulaC18H24N4O6
Molecular Weight392.41 g/mol
Exact Mass392.17
IUPAC Name4-[2-[4-(3-aminopropoxy)piperidin-1-yl]-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one
SMILESNCCCOC1CCN(C(=O)CN2C(=O)COc3ccc([N+](=O)[O-])cc32)CC1
InChIInChI=1S/C18H24N4O6/c19-6-1-9-27-14-4-7-20(8-5-14)17(23)11-21-15-10-13(22(25)26)2-3-16(15)28-12-18(21)24/h2-3,10,14H,1,4-9,11-12,19H2
InChIKeyYQIAWKDJTAPSRV-UHFFFAOYSA-N
XLogP0.68
TPSA128.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one
CID 17417985
6-nitro-4-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]-1,4-benzoxazin-3-one
CID 51319036
N-(4-methyl-1,3-thiazol-2-yl)-1-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxamide
CID 55951639
6-nitro-4-(2-oxobutyl)-1,4-benzoxazin-3-one
CID 62040824
4-[4-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-1,4-diazepan-1-yl]benzonitrile
CID 55721043
[4-(3-aminopropoxy)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone;hydrochloride
CID 119664488
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 17416345
3-[1-(2-methyl-5-nitrophenyl)piperidin-4-yl]oxypropan-1-amine
CID 79736390
4-(4-methoxybutyl)-6-nitro-1,4-benzoxazin-3-one
CID 58005522
N-[2-(aminomethyl)cyclopentyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119601338
N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 49073929
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-pyrrolidin-3-ylacetamide;hydrochloride
CID 119450285

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(3-aminopropoxy)piperidin-1-yl]-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one?
The IUPAC name of 4-[2-[4-(3-aminopropoxy)piperidin-1-yl]-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one (CID 119662071) is 4-[2-[4-(3-aminopropoxy)piperidin-1-yl]-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[2-[4-(3-aminopropoxy)piperidin-1-yl]-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[2-[4-(3-aminopropoxy)piperidin-1-yl]-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one is NCCCOC1CCN(C(=O)CN2C(=O)COc3ccc([N+](=O)[O-])cc32)CC1.
What is the InChIKey of 4-[2-[4-(3-aminopropoxy)piperidin-1-yl]-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one?
The InChIKey is YQIAWKDJTAPSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O6/c19-6-1-9-27-14-4-7-20(8-5-14)17(23)11-21-15-10-13(22(25)26)2-3-16(15)28-12-18(21)24/h2-3,10,14H,1,4-9,11-12,19H2.
What are the key properties of 4-[2-[4-(3-aminopropoxy)piperidin-1-yl]-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one?
4-[2-[4-(3-aminopropoxy)piperidin-1-yl]-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one has a molecular weight of 392.41 g/mol, XLogP of 0.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(3-aminopropoxy)piperidin-1-yl]-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one is sourced from PubChem (CID 119662071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).