N-[2-(aminomethyl)cyclohexyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride

C18H25ClN4O5 — CID 119610183

IUPACN-[2-(aminomethyl)cyclohexyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride
SMILESCl.NCC1CCCCC1NC(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H24N4O5.ClH/c19-11-12-4-1-2-5-14(12)20-17(23)6-3-9-21-15-8-7-13(22(25)26)10-16(15)27-18(21)24;/h7-8,10,12,14H,1-6,9,11,19H2,(H,20,23);1H
InChIKeyXIVAGUPCUOFGJR-UHFFFAOYSA-N
MW412.87 g/mol
LogP2.34
Rot. Bonds7

About N-[2-(aminomethyl)cyclohexyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride

N-[2-(aminomethyl)cyclohexyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride (PubChem CID 119610183) has the molecular formula C18H25ClN4O5 and a molecular weight of 412.87 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclohexyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclohexyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride
PubChem CID119610183
Molecular FormulaC18H25ClN4O5
Molecular Weight412.87 g/mol
Exact Mass412.15
IUPAC NameN-[2-(aminomethyl)cyclohexyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride
SMILESCl.NCC1CCCCC1NC(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H24N4O5.ClH/c19-11-12-4-1-2-5-14(12)20-17(23)6-3-9-21-15-8-7-13(22(25)26)10-16(15)27-18(21)24;/h7-8,10,12,14H,1-6,9,11,19H2,(H,20,23);1H
InChIKeyXIVAGUPCUOFGJR-UHFFFAOYSA-N
XLogP2.34
TPSA133.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 52.34
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-methylcyclohexyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 46612248
N-(4-aminocyclohexyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride
CID 119475770
3-[4-[2-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one;hydrochloride
CID 119467229
N'-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]cyclopropanecarbohydrazide
CID 102604014
N-[(2S)-1-aminopropan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 120505501
3-[4-[2-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 119467230
N-[(1S,2R)-2-methylcyclohexyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 9427764
N-(1-aminohexan-2-yl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride
CID 119666015
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(piperidin-3-ylmethyl)butanamide
CID 119461235
N-[2-(aminomethyl)cyclohexyl]-4-(4-nitroanilino)butanamide;hydrochloride
CID 119611458
N-[3-(methylamino)propyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride
CID 119430855
3-[4-(3-aminopiperidin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 119378530

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclohexyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride?
The IUPAC name of N-[2-(aminomethyl)cyclohexyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride (CID 119610183) is N-[2-(aminomethyl)cyclohexyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride.
What is the SMILES notation for N-[2-(aminomethyl)cyclohexyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride?
The canonical SMILES for N-[2-(aminomethyl)cyclohexyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride is Cl.NCC1CCCCC1NC(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of N-[2-(aminomethyl)cyclohexyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride?
The InChIKey is XIVAGUPCUOFGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O5.ClH/c19-11-12-4-1-2-5-14(12)20-17(23)6-3-9-21-15-8-7-13(22(25)26)10-16(15)27-18(21)24;/h7-8,10,12,14H,1-6,9,11,19H2,(H,20,23);1H.
What are the key properties of N-[2-(aminomethyl)cyclohexyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride?
N-[2-(aminomethyl)cyclohexyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride has a molecular weight of 412.87 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)cyclohexyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride is sourced from PubChem (CID 119610183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).