N-[2-(2-nitroanilino)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide

C18H18N4O5 — CID 9278933

IUPACN-[2-(2-nitroanilino)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
SMILESO=C(C[C@H]1Oc2ccccc2NC1=O)NCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H18N4O5/c23-17(11-16-18(24)21-13-6-2-4-8-15(13)27-16)20-10-9-19-12-5-1-3-7-14(12)22(25)26/h1-8,16,19H,9-11H2,(H,20,23)(H,21,24)/t16-/m1/s1
InChIKeyHTDRQHCRZLPZHM-MRXNPFEDSA-N
MW370.37 g/mol
LogP1.91
Rot. Bonds7

About N-[2-(2-nitroanilino)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide

N-[2-(2-nitroanilino)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide (PubChem CID 9278933) has the molecular formula C18H18N4O5 and a molecular weight of 370.37 g/mol. Its IUPAC name is N-[2-(2-nitroanilino)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[2-(2-nitroanilino)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
PubChem CID9278933
Molecular FormulaC18H18N4O5
Molecular Weight370.37 g/mol
Exact Mass370.13
IUPAC NameN-[2-(2-nitroanilino)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
SMILESO=C(C[C@H]1Oc2ccccc2NC1=O)NCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H18N4O5/c23-17(11-16-18(24)21-13-6-2-4-8-15(13)27-16)20-10-9-19-12-5-1-3-7-14(12)22(25)26/h1-8,16,19H,9-11H2,(H,20,23)(H,21,24)/t16-/m1/s1
InChIKeyHTDRQHCRZLPZHM-MRXNPFEDSA-N
XLogP1.91
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-oxo-4H-1,4-benzoxazin-2-yl)-N-(2-thiophen-2-ylethyl)acetamide
CID 17488895
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 9471849
N-(2-morpholin-4-ylethyl)-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 92667177
N-[2-(4-methylsulfanylphenyl)ethyl]-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 20881665
N-[2-(1H-imidazol-5-yl)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 97496977
N-(2,3-dimethylphenyl)-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 20881627
3-amino-N-[2-(2-nitroanilino)ethyl]propanamide;hydrochloride
CID 119272735
N-[2-(2-nitroanilino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51221370
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 97497016
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate
CID 18271866
N-[(4-methoxyphenyl)methyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 7481010
N-[2-(2-nitroanilino)ethyl]-3-phenylpropanamide
CID 9278055

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-nitroanilino)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide?
The IUPAC name of N-[2-(2-nitroanilino)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide (CID 9278933) is N-[2-(2-nitroanilino)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide.
What is the SMILES notation for N-[2-(2-nitroanilino)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide?
The canonical SMILES for N-[2-(2-nitroanilino)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide is O=C(C[C@H]1Oc2ccccc2NC1=O)NCCNc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(2-nitroanilino)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide?
The InChIKey is HTDRQHCRZLPZHM-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H18N4O5/c23-17(11-16-18(24)21-13-6-2-4-8-15(13)27-16)20-10-9-19-12-5-1-3-7-14(12)22(25)26/h1-8,16,19H,9-11H2,(H,20,23)(H,21,24)/t16-/m1/s1.
What are the key properties of N-[2-(2-nitroanilino)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide?
N-[2-(2-nitroanilino)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide has a molecular weight of 370.37 g/mol, XLogP of 1.91, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-nitroanilino)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide is sourced from PubChem (CID 9278933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).