N-[2-(aminomethyl)cyclopentyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride

C16H21ClN4O5 — CID 119601338

IUPACN-[2-(aminomethyl)cyclopentyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
SMILESCl.NCC1CCCC1NC(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C16H20N4O5.ClH/c17-7-10-2-1-3-12(10)18-15(21)8-19-13-6-11(20(23)24)4-5-14(13)25-9-16(19)22;/h4-6,10,12H,1-3,7-9,17H2,(H,18,21);1H
InChIKeyMLGDZQDADGTTEH-UHFFFAOYSA-N
MW384.82 g/mol
LogP0.99
Rot. Bonds5

About N-[2-(aminomethyl)cyclopentyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride

N-[2-(aminomethyl)cyclopentyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride (PubChem CID 119601338) has the molecular formula C16H21ClN4O5 and a molecular weight of 384.82 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclopentyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclopentyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
PubChem CID119601338
Molecular FormulaC16H21ClN4O5
Molecular Weight384.82 g/mol
Exact Mass384.12
IUPAC NameN-[2-(aminomethyl)cyclopentyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
SMILESCl.NCC1CCCC1NC(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C16H20N4O5.ClH/c17-7-10-2-1-3-12(10)18-15(21)8-19-13-6-11(20(23)24)4-5-14(13)25-9-16(19)22;/h4-6,10,12H,1-3,7-9,17H2,(H,18,21);1H
InChIKeyMLGDZQDADGTTEH-UHFFFAOYSA-N
XLogP0.99
TPSA127.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-pyrrolidin-3-ylacetamide;hydrochloride
CID 119450285
N-(3-methylpiperidin-4-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 120553554
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 17416345
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide
CID 9076666
N-[2-(methylamino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119500668
N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 49073929
N-(1-amino-2,4-dimethylpentan-2-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119597905
N-[2-(aminomethyl)cyclopentyl]-2-(5-nitro-2-oxo-1-pyridinyl)acetamide
CID 119604554
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-(piperidin-3-ylmethyl)acetamide
CID 119460633
4-methyl-4-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]pentanoic acid
CID 119204192
1-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]cycloheptane-1-carboxylic acid
CID 120538806
6-nitro-4-(2-oxobutyl)-1,4-benzoxazin-3-one
CID 62040824

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclopentyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride?
The IUPAC name of N-[2-(aminomethyl)cyclopentyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride (CID 119601338) is N-[2-(aminomethyl)cyclopentyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride.
What is the SMILES notation for N-[2-(aminomethyl)cyclopentyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride?
The canonical SMILES for N-[2-(aminomethyl)cyclopentyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride is Cl.NCC1CCCC1NC(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of N-[2-(aminomethyl)cyclopentyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride?
The InChIKey is MLGDZQDADGTTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O5.ClH/c17-7-10-2-1-3-12(10)18-15(21)8-19-13-6-11(20(23)24)4-5-14(13)25-9-16(19)22;/h4-6,10,12H,1-3,7-9,17H2,(H,18,21);1H.
What are the key properties of N-[2-(aminomethyl)cyclopentyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride?
N-[2-(aminomethyl)cyclopentyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride has a molecular weight of 384.82 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)cyclopentyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride is sourced from PubChem (CID 119601338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).