5-ethoxy-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methoxy-2-nitrobenzamide;hydrochloride

C15H22ClN3O6 — CID 120947856

IUPAC5-ethoxy-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methoxy-2-nitrobenzamide;hydrochloride
SMILESCCOc1cc(C(=O)NCC2CNCC2O)c([N+](=O)[O-])cc1OC.Cl
InChIInChI=1S/C15H21N3O6.ClH/c1-3-24-14-4-10(11(18(21)22)5-13(14)23-2)15(20)17-7-9-6-16-8-12(9)19;/h4-5,9,12,16,19H,3,6-8H2,1-2H3,(H,17,20);1H
InChIKeySJBQOXROYLPIMW-UHFFFAOYSA-N
MW375.81 g/mol
LogP0.73
Rot. Bonds7

About 5-ethoxy-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methoxy-2-nitrobenzamide;hydrochloride

5-ethoxy-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methoxy-2-nitrobenzamide;hydrochloride (PubChem CID 120947856) has the molecular formula C15H22ClN3O6 and a molecular weight of 375.81 g/mol. Its IUPAC name is 5-ethoxy-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methoxy-2-nitrobenzamide;hydrochloride.

Molecular Properties

Compound Name5-ethoxy-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methoxy-2-nitrobenzamide;hydrochloride
PubChem CID120947856
Molecular FormulaC15H22ClN3O6
Molecular Weight375.81 g/mol
Exact Mass375.12
IUPAC Name5-ethoxy-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methoxy-2-nitrobenzamide;hydrochloride
SMILESCCOc1cc(C(=O)NCC2CNCC2O)c([N+](=O)[O-])cc1OC.Cl
InChIInChI=1S/C15H21N3O6.ClH/c1-3-24-14-4-10(11(18(21)22)5-13(14)23-2)15(20)17-7-9-6-16-8-12(9)19;/h4-5,9,12,16,19H,3,6-8H2,1-2H3,(H,17,20);1H
InChIKeySJBQOXROYLPIMW-UHFFFAOYSA-N
XLogP0.73
TPSA122.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-5-methoxy-2-nitro-N-(piperidin-3-ylmethyl)benzamide
CID 119461237
4-ethoxy-5-methoxy-2-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119450881
N-butyl-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 36711005
4-ethoxy-N-[2-(ethylamino)ethyl]-5-methoxy-2-nitrobenzamide
CID 119506030
N-(1-adamantylmethyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 9047126
N-(1-adamantylmethyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 8927631
N-cyclooctyl-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 36681735
N-cyclooctyl-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 35532421
N-(3-aminopropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 119405488
N-(3-amino-2-methylpropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide;hydrochloride
CID 119997363
3-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 119249633
4-bromo-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-nitrobenzamide;hydrochloride
CID 120948188

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methoxy-2-nitrobenzamide;hydrochloride?
The IUPAC name of 5-ethoxy-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methoxy-2-nitrobenzamide;hydrochloride (CID 120947856) is 5-ethoxy-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methoxy-2-nitrobenzamide;hydrochloride.
What is the SMILES notation for 5-ethoxy-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methoxy-2-nitrobenzamide;hydrochloride?
The canonical SMILES for 5-ethoxy-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methoxy-2-nitrobenzamide;hydrochloride is CCOc1cc(C(=O)NCC2CNCC2O)c([N+](=O)[O-])cc1OC.Cl.
What is the InChIKey of 5-ethoxy-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methoxy-2-nitrobenzamide;hydrochloride?
The InChIKey is SJBQOXROYLPIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O6.ClH/c1-3-24-14-4-10(11(18(21)22)5-13(14)23-2)15(20)17-7-9-6-16-8-12(9)19;/h4-5,9,12,16,19H,3,6-8H2,1-2H3,(H,17,20);1H.
What are the key properties of 5-ethoxy-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methoxy-2-nitrobenzamide;hydrochloride?
5-ethoxy-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methoxy-2-nitrobenzamide;hydrochloride has a molecular weight of 375.81 g/mol, XLogP of 0.73, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methoxy-2-nitrobenzamide;hydrochloride is sourced from PubChem (CID 120947856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).