N-methyl-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2-pyridin-4-ylethyl)acetamide

C18H18N4O5 — CID 39069406

IUPACN-methyl-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2-pyridin-4-ylethyl)acetamide
SMILESCN(CCc1ccncc1)C(=O)CN1CC(=O)Oc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H18N4O5/c1-20(9-6-13-4-7-19-8-5-13)17(23)11-21-12-18(24)27-16-10-14(22(25)26)2-3-15(16)21/h2-5,7-8,10H,6,9,11-12H2,1H3
InChIKeyVJXXDPSABBKDGT-UHFFFAOYSA-N
MW370.37 g/mol
LogP1.42
Rot. Bonds6

About N-methyl-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2-pyridin-4-ylethyl)acetamide

N-methyl-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2-pyridin-4-ylethyl)acetamide (PubChem CID 39069406) has the molecular formula C18H18N4O5 and a molecular weight of 370.37 g/mol. Its IUPAC name is N-methyl-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2-pyridin-4-ylethyl)acetamide.

Molecular Properties

Compound NameN-methyl-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2-pyridin-4-ylethyl)acetamide
PubChem CID39069406
Molecular FormulaC18H18N4O5
Molecular Weight370.37 g/mol
Exact Mass370.13
IUPAC NameN-methyl-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2-pyridin-4-ylethyl)acetamide
SMILESCN(CCc1ccncc1)C(=O)CN1CC(=O)Oc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H18N4O5/c1-20(9-6-13-4-7-19-8-5-13)17(23)11-21-12-18(24)27-16-10-14(22(25)26)2-3-15(16)21/h2-5,7-8,10H,6,9,11-12H2,1H3
InChIKeyVJXXDPSABBKDGT-UHFFFAOYSA-N
XLogP1.42
TPSA105.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-(1-methylpiperidin-4-yl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39069382
7-nitro-4-(2-oxo-2-piperidin-1-ylethyl)-3H-1,4-benzoxazin-2-one
CID 39069424
N-(3-acetamidophenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060511
2-[[2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]acetic acid
CID 39067993
N-(5-methyl-2-pyridinyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060609
N-(3-methyl-2-pyridinyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060642
N-(2-hydroxyethyl)-N-methyl-2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39069239
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39069829
2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 39060417
N-(4-bromophenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060476
2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2,4,5-trichlorophenyl)acetamide
CID 39060542
methyl 3-[[2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
CID 39060589

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2-pyridin-4-ylethyl)acetamide?
The IUPAC name of N-methyl-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2-pyridin-4-ylethyl)acetamide (CID 39069406) is N-methyl-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2-pyridin-4-ylethyl)acetamide.
What is the SMILES notation for N-methyl-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2-pyridin-4-ylethyl)acetamide?
The canonical SMILES for N-methyl-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2-pyridin-4-ylethyl)acetamide is CN(CCc1ccncc1)C(=O)CN1CC(=O)Oc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of N-methyl-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2-pyridin-4-ylethyl)acetamide?
The InChIKey is VJXXDPSABBKDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5/c1-20(9-6-13-4-7-19-8-5-13)17(23)11-21-12-18(24)27-16-10-14(22(25)26)2-3-15(16)21/h2-5,7-8,10H,6,9,11-12H2,1H3.
What are the key properties of N-methyl-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2-pyridin-4-ylethyl)acetamide?
N-methyl-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2-pyridin-4-ylethyl)acetamide has a molecular weight of 370.37 g/mol, XLogP of 1.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2-pyridin-4-ylethyl)acetamide is sourced from PubChem (CID 39069406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).