4-amino-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-3-nitrobenzamide

C19H22N4O4 — CID 40939810

IUPAC4-amino-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-3-nitrobenzamide
SMILESCCN1C[C@H](CN(C)C(=O)c2ccc(N)c([N+](=O)[O-])c2)Oc2ccccc21
InChIInChI=1S/C19H22N4O4/c1-3-22-12-14(27-18-7-5-4-6-16(18)22)11-21(2)19(24)13-8-9-15(20)17(10-13)23(25)26/h4-10,14H,3,11-12,20H2,1-2H3/t14-/m0/s1
InChIKeyZDBRJUPIVAJRIY-AWEZNQCLSA-N
MW370.41 g/mol
LogP2.54
Rot. Bonds5

About 4-amino-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-3-nitrobenzamide

4-amino-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-3-nitrobenzamide (PubChem CID 40939810) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is 4-amino-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-amino-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-3-nitrobenzamide
PubChem CID40939810
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Name4-amino-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-3-nitrobenzamide
SMILESCCN1C[C@H](CN(C)C(=O)c2ccc(N)c([N+](=O)[O-])c2)Oc2ccccc21
InChIInChI=1S/C19H22N4O4/c1-3-22-12-14(27-18-7-5-4-6-16(18)22)11-21(2)19(24)13-8-9-15(20)17(10-13)23(25)26/h4-10,14H,3,11-12,20H2,1-2H3/t14-/m0/s1
InChIKeyZDBRJUPIVAJRIY-AWEZNQCLSA-N
XLogP2.54
TPSA101.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-4-(2-methoxyethylamino)-N-methyl-3-nitrobenzamide
CID 24551460
N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-3-methoxy-N,4-dimethylbenzamide
CID 24551493
3,5-diacetamido-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methylbenzamide
CID 18204760
1-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-1-methyl-3-(3-nitrophenyl)urea
CID 24626903
N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methyl-3-methylsulfonylbenzamide
CID 51239164
N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-3-methylsulfonylbenzamide
CID 52517187
3,5-dichloro-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-4-methoxy-N-methylbenzamide
CID 24551459
1-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-3-(4-methoxy-2-nitrophenyl)-1-methylurea
CID 42936438
4-amino-N-methyl-N-[(2-methylcyclopropyl)methyl]-3-nitrobenzamide
CID 63861542
4-(4-acetylpiperazin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-3-nitrobenzamide
CID 55377046
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(dimethylamino)-N-methyl-3-nitrobenzamide
CID 43009595
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-morpholin-4-yl-3-nitrobenzamide
CID 42905030

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-3-nitrobenzamide?
The IUPAC name of 4-amino-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-3-nitrobenzamide (CID 40939810) is 4-amino-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 4-amino-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-3-nitrobenzamide?
The canonical SMILES for 4-amino-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-3-nitrobenzamide is CCN1C[C@H](CN(C)C(=O)c2ccc(N)c([N+](=O)[O-])c2)Oc2ccccc21.
What is the InChIKey of 4-amino-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-3-nitrobenzamide?
The InChIKey is ZDBRJUPIVAJRIY-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-3-22-12-14(27-18-7-5-4-6-16(18)22)11-21(2)19(24)13-8-9-15(20)17(10-13)23(25)26/h4-10,14H,3,11-12,20H2,1-2H3/t14-/m0/s1.
What are the key properties of 4-amino-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-3-nitrobenzamide?
4-amino-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-3-nitrobenzamide has a molecular weight of 370.41 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 40939810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).