3-[4-[2-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one;hydrochloride

C17H23ClN4O5 — CID 119467229

IUPAC3-[4-[2-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one;hydrochloride
SMILESCl.NCC1CCCCN1C(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C17H22N4O5.ClH/c18-11-13-4-1-2-8-19(13)16(22)5-3-9-20-14-7-6-12(21(24)25)10-15(14)26-17(20)23;/h6-7,10,13H,1-5,8-9,11,18H2;1H
InChIKeyOQNRZTOLMHFYBA-UHFFFAOYSA-N
MW398.85 g/mol
LogP2.04
Rot. Bonds6

About 3-[4-[2-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one;hydrochloride

3-[4-[2-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one;hydrochloride (PubChem CID 119467229) has the molecular formula C17H23ClN4O5 and a molecular weight of 398.85 g/mol. Its IUPAC name is 3-[4-[2-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one;hydrochloride.

Molecular Properties

Compound Name3-[4-[2-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one;hydrochloride
PubChem CID119467229
Molecular FormulaC17H23ClN4O5
Molecular Weight398.85 g/mol
Exact Mass398.14
IUPAC Name3-[4-[2-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one;hydrochloride
SMILESCl.NCC1CCCCN1C(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C17H22N4O5.ClH/c18-11-13-4-1-2-8-19(13)16(22)5-3-9-20-14-7-6-12(21(24)25)10-15(14)26-17(20)23;/h6-7,10,13H,1-5,8-9,11,18H2;1H
InChIKeyOQNRZTOLMHFYBA-UHFFFAOYSA-N
XLogP2.04
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 119467230
3-[4-(3-aminopiperidin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 119378530
3-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 119410474
N-[2-(aminomethyl)cyclohexyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride
CID 119610183
3-[4-(4-amino-3,3-dimethylpiperidin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 120818587
N'-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]cyclopropanecarbohydrazide
CID 102604014
3-[4-(4-benzoylpiperidin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 41309601
N-(4-aminocyclohexyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride
CID 119475770
N-[(2S)-1-aminopropan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 120505501
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide
CID 18157167
3-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 9204572
N-(2-methylcyclohexyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 46612248

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one;hydrochloride?
The IUPAC name of 3-[4-[2-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one;hydrochloride (CID 119467229) is 3-[4-[2-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one;hydrochloride.
What is the SMILES notation for 3-[4-[2-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one;hydrochloride?
The canonical SMILES for 3-[4-[2-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one;hydrochloride is Cl.NCC1CCCCN1C(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 3-[4-[2-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one;hydrochloride?
The InChIKey is OQNRZTOLMHFYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5.ClH/c18-11-13-4-1-2-8-19(13)16(22)5-3-9-20-14-7-6-12(21(24)25)10-15(14)26-17(20)23;/h6-7,10,13H,1-5,8-9,11,18H2;1H.
What are the key properties of 3-[4-[2-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one;hydrochloride?
3-[4-[2-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one;hydrochloride has a molecular weight of 398.85 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one;hydrochloride is sourced from PubChem (CID 119467229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).