N-(2,3-dihydro-1H-inden-1-yl)-4-(2-methoxyethylamino)-N-methyl-3-nitrobenzamide

C20H23N3O4 — CID 55539921

IUPACN-(2,3-dihydro-1H-inden-1-yl)-4-(2-methoxyethylamino)-N-methyl-3-nitrobenzamide
SMILESCOCCNc1ccc(C(=O)N(C)C2CCc3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C20H23N3O4/c1-22(18-10-8-14-5-3-4-6-16(14)18)20(24)15-7-9-17(21-11-12-27-2)19(13-15)23(25)26/h3-7,9,13,18,21H,8,10-12H2,1-2H3
InChIKeyTVCFOQHDOVNHHC-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.41
Rot. Bonds7

About N-(2,3-dihydro-1H-inden-1-yl)-4-(2-methoxyethylamino)-N-methyl-3-nitrobenzamide

N-(2,3-dihydro-1H-inden-1-yl)-4-(2-methoxyethylamino)-N-methyl-3-nitrobenzamide (PubChem CID 55539921) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-inden-1-yl)-4-(2-methoxyethylamino)-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-inden-1-yl)-4-(2-methoxyethylamino)-N-methyl-3-nitrobenzamide
PubChem CID55539921
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC NameN-(2,3-dihydro-1H-inden-1-yl)-4-(2-methoxyethylamino)-N-methyl-3-nitrobenzamide
SMILESCOCCNc1ccc(C(=O)N(C)C2CCc3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C20H23N3O4/c1-22(18-10-8-14-5-3-4-6-16(14)18)20(24)15-7-9-17(21-11-12-27-2)19(13-15)23(25)26/h3-7,9,13,18,21H,8,10-12H2,1-2H3
InChIKeyTVCFOQHDOVNHHC-UHFFFAOYSA-N
XLogP3.41
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-(2,3-dihydro-1H-inden-1-yl)-3-(2-methoxyethyl)-1-methylurea
CID 47236430
4-(3-methoxypropylamino)-N,N-dimethyl-3-nitrobenzamide
CID 82992510
N-cyclohexyl-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 51254591
4-(2-methoxyethylamino)-3-nitrobenzamide
CID 4883684
4-(2-methoxyethylamino)-N-(4-methylcyclohexyl)-3-nitrobenzamide
CID 51255159
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CID 9458719
3-(2-methoxyethylamino)-N,N-dimethyl-4-nitrobenzamide
CID 82989241
N-methyl-3-nitro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 42916495
N-(2-methoxyethyl)-N-methyl-3-nitro-4-(propylamino)benzamide
CID 62178827
N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-4-(2-methoxyethylamino)-N-methyl-3-nitrobenzamide
CID 24551460
N-(2,3-dihydro-1H-inden-1-yl)-4-methoxy-N-methylbenzamide
CID 18283889
4-(2-methoxyethylamino)-3-nitro-N-prop-2-ynylbenzamide
CID 18110138

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-inden-1-yl)-4-(2-methoxyethylamino)-N-methyl-3-nitrobenzamide?
The IUPAC name of N-(2,3-dihydro-1H-inden-1-yl)-4-(2-methoxyethylamino)-N-methyl-3-nitrobenzamide (CID 55539921) is N-(2,3-dihydro-1H-inden-1-yl)-4-(2-methoxyethylamino)-N-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(2,3-dihydro-1H-inden-1-yl)-4-(2-methoxyethylamino)-N-methyl-3-nitrobenzamide?
The canonical SMILES for N-(2,3-dihydro-1H-inden-1-yl)-4-(2-methoxyethylamino)-N-methyl-3-nitrobenzamide is COCCNc1ccc(C(=O)N(C)C2CCc3ccccc32)cc1[N+](=O)[O-].
What is the InChIKey of N-(2,3-dihydro-1H-inden-1-yl)-4-(2-methoxyethylamino)-N-methyl-3-nitrobenzamide?
The InChIKey is TVCFOQHDOVNHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-22(18-10-8-14-5-3-4-6-16(14)18)20(24)15-7-9-17(21-11-12-27-2)19(13-15)23(25)26/h3-7,9,13,18,21H,8,10-12H2,1-2H3.
What are the key properties of N-(2,3-dihydro-1H-inden-1-yl)-4-(2-methoxyethylamino)-N-methyl-3-nitrobenzamide?
N-(2,3-dihydro-1H-inden-1-yl)-4-(2-methoxyethylamino)-N-methyl-3-nitrobenzamide has a molecular weight of 369.42 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-inden-1-yl)-4-(2-methoxyethylamino)-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 55539921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).