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

C22H28N4O5 — CID 24551460

IUPACN-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-4-(2-methoxyethylamino)-N-methyl-3-nitrobenzamide
SMILESCCN1CC(CN(C)C(=O)c2ccc(NCCOC)c([N+](=O)[O-])c2)Oc2ccccc21
InChIInChI=1S/C22H28N4O5/c1-4-25-15-17(31-21-8-6-5-7-19(21)25)14-24(2)22(27)16-9-10-18(23-11-12-30-3)20(13-16)26(28)29/h5-10,13,17,23H,4,11-12,14-15H2,1-3H3
InChIKeyRGKIVPASQXQXPI-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.01
Rot. Bonds9

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

N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-4-(2-methoxyethylamino)-N-methyl-3-nitrobenzamide (PubChem CID 24551460) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-4-(2-methoxyethylamino)-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-4-(2-methoxyethylamino)-N-methyl-3-nitrobenzamide
PubChem CID24551460
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC NameN-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-4-(2-methoxyethylamino)-N-methyl-3-nitrobenzamide
SMILESCCN1CC(CN(C)C(=O)c2ccc(NCCOC)c([N+](=O)[O-])c2)Oc2ccccc21
InChIInChI=1S/C22H28N4O5/c1-4-25-15-17(31-21-8-6-5-7-19(21)25)14-24(2)22(27)16-9-10-18(23-11-12-30-3)20(13-16)26(28)29/h5-10,13,17,23H,4,11-12,14-15H2,1-3H3
InChIKeyRGKIVPASQXQXPI-UHFFFAOYSA-N
XLogP3.01
TPSA97.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-amino-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-3-nitrobenzamide
CID 40939810
1-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-3-(4-methoxy-2-nitrophenyl)-1-methylurea
CID 42936438
N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-3-methoxy-N,4-dimethylbenzamide
CID 24551493
N-(2-methoxyethyl)-N-methyl-3-nitro-4-(propylamino)benzamide
CID 62178827
3,5-diacetamido-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methylbenzamide
CID 18204760
3,5-dichloro-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-4-methoxy-N-methylbenzamide
CID 24551459
N-(2,3-dihydro-1H-inden-1-yl)-4-(2-methoxyethylamino)-N-methyl-3-nitrobenzamide
CID 55539921
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(dimethylamino)-N-methyl-3-nitrobenzamide
CID 43009595
N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-3-methylsulfonylbenzamide
CID 52517187
N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methyl-3-methylsulfonylbenzamide
CID 51239164
4-(4-acetylpiperazin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-3-nitrobenzamide
CID 55377046
4-(3-methoxypropylamino)-N,N-dimethyl-3-nitrobenzamide
CID 82992510

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-4-(2-methoxyethylamino)-N-methyl-3-nitrobenzamide?
The IUPAC name of N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-4-(2-methoxyethylamino)-N-methyl-3-nitrobenzamide (CID 24551460) is N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-4-(2-methoxyethylamino)-N-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-4-(2-methoxyethylamino)-N-methyl-3-nitrobenzamide?
The canonical SMILES for N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-4-(2-methoxyethylamino)-N-methyl-3-nitrobenzamide is CCN1CC(CN(C)C(=O)c2ccc(NCCOC)c([N+](=O)[O-])c2)Oc2ccccc21.
What is the InChIKey of N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-4-(2-methoxyethylamino)-N-methyl-3-nitrobenzamide?
The InChIKey is RGKIVPASQXQXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5/c1-4-25-15-17(31-21-8-6-5-7-19(21)25)14-24(2)22(27)16-9-10-18(23-11-12-30-3)20(13-16)26(28)29/h5-10,13,17,23H,4,11-12,14-15H2,1-3H3.
What are the key properties of N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-4-(2-methoxyethylamino)-N-methyl-3-nitrobenzamide?
N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-4-(2-methoxyethylamino)-N-methyl-3-nitrobenzamide has a molecular weight of 428.49 g/mol, XLogP of 3.01, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-4-(2-methoxyethylamino)-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 24551460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).