3-(3-ethoxypropylamino)-N,N-dimethyl-4-nitrobenzamide

C14H21N3O4 — CID 82990387

IUPAC3-(3-ethoxypropylamino)-N,N-dimethyl-4-nitrobenzamide
SMILESCCOCCCNc1cc(C(=O)N(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4/c1-4-21-9-5-8-15-12-10-11(14(18)16(2)3)6-7-13(12)17(19)20/h6-7,10,15H,4-5,8-9H2,1-3H3
InChIKeyQVLBLTFHQFDLTA-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.14
Rot. Bonds8

About 3-(3-ethoxypropylamino)-N,N-dimethyl-4-nitrobenzamide

3-(3-ethoxypropylamino)-N,N-dimethyl-4-nitrobenzamide (PubChem CID 82990387) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-(3-ethoxypropylamino)-N,N-dimethyl-4-nitrobenzamide.

Molecular Properties

Compound Name3-(3-ethoxypropylamino)-N,N-dimethyl-4-nitrobenzamide
PubChem CID82990387
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name3-(3-ethoxypropylamino)-N,N-dimethyl-4-nitrobenzamide
SMILESCCOCCCNc1cc(C(=O)N(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4/c1-4-21-9-5-8-15-12-10-11(14(18)16(2)3)6-7-13(12)17(19)20/h6-7,10,15H,4-5,8-9H2,1-3H3
InChIKeyQVLBLTFHQFDLTA-UHFFFAOYSA-N
XLogP2.14
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.14
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

4-(2-ethoxyethylamino)-N,N-dimethyl-3-nitrobenzamide
CID 82991065
3-(2-methoxyethylamino)-N,N-dimethyl-4-nitrobenzamide
CID 82989241
N,N-dimethyl-3-(3-methylsulfanylpropylamino)-4-nitrobenzamide
CID 82988556
N,N-dimethyl-3-(4-methylpentylamino)-4-nitrobenzamide
CID 82990644
N-(2-ethoxyethyl)-3-(ethylamino)-N-methyl-4-nitrobenzamide
CID 81062921
4-(3-methoxypropylamino)-N,N-dimethyl-3-nitrobenzamide
CID 82992510
3-(2-ethoxyethylamino)-N-ethyl-4-nitrobenzamide
CID 82988884
3-(but-3-ynylamino)-N,N-dimethyl-4-nitrobenzamide
CID 82988689
N,N-dimethyl-3-[[3-(methylamino)-3-oxopropyl]amino]-4-nitrobenzamide
CID 82990657
4-(3-ethoxypropylamino)-3-nitrobenzamide
CID 43386231
N-[4-(3-ethoxypropylamino)-3-nitrophenyl]-N-methylpropanamide
CID 71258719
methyl 3-(3-methoxypropylamino)-4-nitrobenzoate
CID 66786483

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxypropylamino)-N,N-dimethyl-4-nitrobenzamide?
The IUPAC name of 3-(3-ethoxypropylamino)-N,N-dimethyl-4-nitrobenzamide (CID 82990387) is 3-(3-ethoxypropylamino)-N,N-dimethyl-4-nitrobenzamide.
What is the SMILES notation for 3-(3-ethoxypropylamino)-N,N-dimethyl-4-nitrobenzamide?
The canonical SMILES for 3-(3-ethoxypropylamino)-N,N-dimethyl-4-nitrobenzamide is CCOCCCNc1cc(C(=O)N(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(3-ethoxypropylamino)-N,N-dimethyl-4-nitrobenzamide?
The InChIKey is QVLBLTFHQFDLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-4-21-9-5-8-15-12-10-11(14(18)16(2)3)6-7-13(12)17(19)20/h6-7,10,15H,4-5,8-9H2,1-3H3.
What are the key properties of 3-(3-ethoxypropylamino)-N,N-dimethyl-4-nitrobenzamide?
3-(3-ethoxypropylamino)-N,N-dimethyl-4-nitrobenzamide has a molecular weight of 295.34 g/mol, XLogP of 2.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxypropylamino)-N,N-dimethyl-4-nitrobenzamide is sourced from PubChem (CID 82990387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).