3-[2-(2-methoxyethylamino)ethylamino]-4-nitrobenzamide

C12H18N4O4 — CID 83030808

IUPAC3-[2-(2-methoxyethylamino)ethylamino]-4-nitrobenzamide
SMILESCOCCNCCNc1cc(C(N)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O4/c1-20-7-6-14-4-5-15-10-8-9(12(13)17)2-3-11(10)16(18)19/h2-3,8,14-15H,4-7H2,1H3,(H2,13,17)
InChIKeyHTYNVHOCQVZHKC-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.34
Rot. Bonds9

About 3-[2-(2-methoxyethylamino)ethylamino]-4-nitrobenzamide

3-[2-(2-methoxyethylamino)ethylamino]-4-nitrobenzamide (PubChem CID 83030808) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-[2-(2-methoxyethylamino)ethylamino]-4-nitrobenzamide.

Molecular Properties

Compound Name3-[2-(2-methoxyethylamino)ethylamino]-4-nitrobenzamide
PubChem CID83030808
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name3-[2-(2-methoxyethylamino)ethylamino]-4-nitrobenzamide
SMILESCOCCNCCNc1cc(C(N)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O4/c1-20-7-6-14-4-5-15-10-8-9(12(13)17)2-3-11(10)16(18)19/h2-3,8,14-15H,4-7H2,1H3,(H2,13,17)
InChIKeyHTYNVHOCQVZHKC-UHFFFAOYSA-N
XLogP0.34
TPSA119.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.34
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

4-(2-methoxyethylamino)-3-nitrobenzamide
CID 4883684
3-(2-methoxyethylamino)-N,N-dimethyl-4-nitrobenzamide
CID 82989241
methyl 3-(3-methoxypropylamino)-4-nitrobenzoate
CID 66786483
3-[[3-(dimethylamino)-3-oxopropyl]amino]-4-nitrobenzamide
CID 82994972
4-nitro-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzamide
CID 82991923
3-(5-methylhexylamino)-4-nitrobenzamide
CID 82995129
N-ethyl-4-nitro-3-[2-(propylamino)ethylamino]benzamide
CID 82990107
methyl 3-(3-aminopropylamino)-4-nitrobenzoate
CID 67235731
4-nitro-3-(3-sulfamoylpropylamino)benzamide
CID 82995123
N'-(4-iodo-2-nitrophenyl)-N-(2-methoxyethyl)ethane-1,2-diamine
CID 83029878
N-(2-methoxyethyl)-N'-(4-methoxy-2-nitrophenyl)ethane-1,2-diamine
CID 83030382
4-nitro-3-(prop-2-enylamino)benzamide
CID 82995657

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methoxyethylamino)ethylamino]-4-nitrobenzamide?
The IUPAC name of 3-[2-(2-methoxyethylamino)ethylamino]-4-nitrobenzamide (CID 83030808) is 3-[2-(2-methoxyethylamino)ethylamino]-4-nitrobenzamide.
What is the SMILES notation for 3-[2-(2-methoxyethylamino)ethylamino]-4-nitrobenzamide?
The canonical SMILES for 3-[2-(2-methoxyethylamino)ethylamino]-4-nitrobenzamide is COCCNCCNc1cc(C(N)=O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[2-(2-methoxyethylamino)ethylamino]-4-nitrobenzamide?
The InChIKey is HTYNVHOCQVZHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4/c1-20-7-6-14-4-5-15-10-8-9(12(13)17)2-3-11(10)16(18)19/h2-3,8,14-15H,4-7H2,1H3,(H2,13,17).
What are the key properties of 3-[2-(2-methoxyethylamino)ethylamino]-4-nitrobenzamide?
3-[2-(2-methoxyethylamino)ethylamino]-4-nitrobenzamide has a molecular weight of 282.30 g/mol, XLogP of 0.34, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methoxyethylamino)ethylamino]-4-nitrobenzamide is sourced from PubChem (CID 83030808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).