5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride

C16H24ClN3O6 — CID 119511711

IUPAC5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
SMILESCOCCOc1cc([N+](=O)[O-])c(C(=O)NCC2CCCN2)cc1OC.Cl
InChIInChI=1S/C16H23N3O6.ClH/c1-23-6-7-25-15-9-13(19(21)22)12(8-14(15)24-2)16(20)18-10-11-4-3-5-17-11;/h8-9,11,17H,3-7,10H2,1-2H3,(H,18,20);1H
InChIKeyVGGYDGQPNFTKCL-UHFFFAOYSA-N
MW389.84 g/mol
LogP1.53
Rot. Bonds9

About 5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride

5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride (PubChem CID 119511711) has the molecular formula C16H24ClN3O6 and a molecular weight of 389.84 g/mol. Its IUPAC name is 5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride.

Molecular Properties

Compound Name5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
PubChem CID119511711
Molecular FormulaC16H24ClN3O6
Molecular Weight389.84 g/mol
Exact Mass389.14
IUPAC Name5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
SMILESCOCCOc1cc([N+](=O)[O-])c(C(=O)NCC2CCCN2)cc1OC.Cl
InChIInChI=1S/C16H23N3O6.ClH/c1-23-6-7-25-15-9-13(19(21)22)12(8-14(15)24-2)16(20)18-10-11-4-3-5-17-11;/h8-9,11,17H,3-7,10H2,1-2H3,(H,18,20);1H
InChIKeyVGGYDGQPNFTKCL-UHFFFAOYSA-N
XLogP1.53
TPSA111.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 51.53
H-Bond Donors ≤ 52
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

3-methoxy-4-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119512053
4-ethoxy-5-methoxy-2-nitro-N-(piperidin-3-ylmethyl)benzamide
CID 119461237
5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 119535264
5-methoxy-4-(2-methoxyethoxy)-N-(3-methoxypropyl)-2-nitrobenzamide
CID 24563160
3-methoxy-4-nitro-N-(piperidin-2-ylmethyl)benzamide
CID 115736888
N-(4-aminocyclohexyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 119476234
N-(3-aminobutyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide;hydrochloride
CID 119496680
1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethanone
CID 10539898
5-ethoxy-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methoxy-2-nitrobenzamide;hydrochloride
CID 120947856
4,5-dimethoxy-2-nitro-N-piperidin-3-ylbenzamide;hydrochloride
CID 119427739
trans-(1S,2R)-2-[[(4,5-dimethoxy-2-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 108732295
4-ethoxy-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119512043

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride?
The IUPAC name of 5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride (CID 119511711) is 5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride.
What is the SMILES notation for 5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride?
The canonical SMILES for 5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride is COCCOc1cc([N+](=O)[O-])c(C(=O)NCC2CCCN2)cc1OC.Cl.
What is the InChIKey of 5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride?
The InChIKey is VGGYDGQPNFTKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O6.ClH/c1-23-6-7-25-15-9-13(19(21)22)12(8-14(15)24-2)16(20)18-10-11-4-3-5-17-11;/h8-9,11,17H,3-7,10H2,1-2H3,(H,18,20);1H.
What are the key properties of 5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride?
5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride has a molecular weight of 389.84 g/mol, XLogP of 1.53, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride is sourced from PubChem (CID 119511711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).