N-(4-aminocyclohexyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride

C17H23ClN4O5 — CID 119475770

IUPACN-(4-aminocyclohexyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride
SMILESCl.NC1CCC(NC(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)CC1
InChIInChI=1S/C17H22N4O5.ClH/c18-11-3-5-12(6-4-11)19-16(22)2-1-9-20-14-8-7-13(21(24)25)10-15(14)26-17(20)23;/h7-8,10-12H,1-6,9,18H2,(H,19,22);1H
InChIKeyMGOWIIALNXDAEH-UHFFFAOYSA-N
MW398.85 g/mol
LogP2.09
Rot. Bonds6

About N-(4-aminocyclohexyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride

N-(4-aminocyclohexyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride (PubChem CID 119475770) has the molecular formula C17H23ClN4O5 and a molecular weight of 398.85 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride
PubChem CID119475770
Molecular FormulaC17H23ClN4O5
Molecular Weight398.85 g/mol
Exact Mass398.14
IUPAC NameN-(4-aminocyclohexyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride
SMILESCl.NC1CCC(NC(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)CC1
InChIInChI=1S/C17H22N4O5.ClH/c18-11-3-5-12(6-4-11)19-16(22)2-1-9-20-14-8-7-13(21(24)25)10-15(14)26-17(20)23;/h7-8,10-12H,1-6,9,18H2,(H,19,22);1H
InChIKeyMGOWIIALNXDAEH-UHFFFAOYSA-N
XLogP2.09
TPSA133.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 52.09
H-Bond Donors ≤ 52
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

N-[2-(aminomethyl)cyclohexyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride
CID 119610183
N-(2-methylcyclohexyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 46612248
N'-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]cyclopropanecarbohydrazide
CID 102604014
3-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 119410474
3-[4-(3-aminopiperidin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 119378530
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(piperidin-3-ylmethyl)butanamide
CID 119461235
N-[3-(methylamino)propyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride
CID 119430855
N-[(2S)-1-aminopropan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 120505501
N-(4-iodophenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 29404497
3-[4-(4-amino-3,3-dimethylpiperidin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 120818587
4-fluoro-N-[1-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]piperidin-4-yl]benzamide
CID 32509991
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide
CID 18157167

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride?
The IUPAC name of N-(4-aminocyclohexyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride (CID 119475770) is N-(4-aminocyclohexyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride.
What is the SMILES notation for N-(4-aminocyclohexyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride?
The canonical SMILES for N-(4-aminocyclohexyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride is Cl.NC1CCC(NC(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)CC1.
What is the InChIKey of N-(4-aminocyclohexyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride?
The InChIKey is MGOWIIALNXDAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5.ClH/c18-11-3-5-12(6-4-11)19-16(22)2-1-9-20-14-8-7-13(21(24)25)10-15(14)26-17(20)23;/h7-8,10-12H,1-6,9,18H2,(H,19,22);1H.
What are the key properties of N-(4-aminocyclohexyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride?
N-(4-aminocyclohexyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride has a molecular weight of 398.85 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride is sourced from PubChem (CID 119475770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).