N-(1-ethylpiperidin-3-yl)-2-methoxy-5-nitrobenzamide;hydrate;hydrochloride

C15H24ClN3O5 — CID 15945578

IUPACN-(1-ethylpiperidin-3-yl)-2-methoxy-5-nitrobenzamide;hydrate;hydrochloride
SMILESCCN1CCCC(NC(=O)c2cc([N+](=O)[O-])ccc2OC)C1.Cl.O
InChIInChI=1S/C15H21N3O4.ClH.H2O/c1-3-17-8-4-5-11(10-17)16-15(19)13-9-12(18(20)21)6-7-14(13)22-2;;/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,16,19);1H;1H2
InChIKeyUXLVBXNCRIWWDJ-UHFFFAOYSA-N
MW361.83 g/mol
LogP1.41
Rot. Bonds5

About N-(1-ethylpiperidin-3-yl)-2-methoxy-5-nitrobenzamide;hydrate;hydrochloride

N-(1-ethylpiperidin-3-yl)-2-methoxy-5-nitrobenzamide;hydrate;hydrochloride (PubChem CID 15945578) has the molecular formula C15H24ClN3O5 and a molecular weight of 361.83 g/mol. Its IUPAC name is N-(1-ethylpiperidin-3-yl)-2-methoxy-5-nitrobenzamide;hydrate;hydrochloride.

Molecular Properties

Compound NameN-(1-ethylpiperidin-3-yl)-2-methoxy-5-nitrobenzamide;hydrate;hydrochloride
PubChem CID15945578
Molecular FormulaC15H24ClN3O5
Molecular Weight361.83 g/mol
Exact Mass361.14
IUPAC NameN-(1-ethylpiperidin-3-yl)-2-methoxy-5-nitrobenzamide;hydrate;hydrochloride
SMILESCCN1CCCC(NC(=O)c2cc([N+](=O)[O-])ccc2OC)C1.Cl.O
InChIInChI=1S/C15H21N3O4.ClH.H2O/c1-3-17-8-4-5-11(10-17)16-15(19)13-9-12(18(20)21)6-7-14(13)22-2;;/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,16,19);1H;1H2
InChIKeyUXLVBXNCRIWWDJ-UHFFFAOYSA-N
XLogP1.41
TPSA116.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-(1-ethylpiperidin-3-yl)-2-methoxy-5-nitrobenzamide;hydrate;hydrochloride?
The IUPAC name of N-(1-ethylpiperidin-3-yl)-2-methoxy-5-nitrobenzamide;hydrate;hydrochloride (CID 15945578) is N-(1-ethylpiperidin-3-yl)-2-methoxy-5-nitrobenzamide;hydrate;hydrochloride.
What is the SMILES notation for N-(1-ethylpiperidin-3-yl)-2-methoxy-5-nitrobenzamide;hydrate;hydrochloride?
The canonical SMILES for N-(1-ethylpiperidin-3-yl)-2-methoxy-5-nitrobenzamide;hydrate;hydrochloride is CCN1CCCC(NC(=O)c2cc([N+](=O)[O-])ccc2OC)C1.Cl.O.
What is the InChIKey of N-(1-ethylpiperidin-3-yl)-2-methoxy-5-nitrobenzamide;hydrate;hydrochloride?
The InChIKey is UXLVBXNCRIWWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4.ClH.H2O/c1-3-17-8-4-5-11(10-17)16-15(19)13-9-12(18(20)21)6-7-14(13)22-2;;/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,16,19);1H;1H2.
What are the key properties of N-(1-ethylpiperidin-3-yl)-2-methoxy-5-nitrobenzamide;hydrate;hydrochloride?
N-(1-ethylpiperidin-3-yl)-2-methoxy-5-nitrobenzamide;hydrate;hydrochloride has a molecular weight of 361.83 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylpiperidin-3-yl)-2-methoxy-5-nitrobenzamide;hydrate;hydrochloride is sourced from PubChem (CID 15945578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).