4-(4-chloro-2-nitrophenoxy)-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride

C19H21Cl2N3O4 — CID 119536756

IUPAC4-(4-chloro-2-nitrophenoxy)-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
SMILESCl.O=C(NCCC1CCNC1)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H20ClN3O4.ClH/c20-15-3-6-18(17(11-15)23(25)26)27-16-4-1-14(2-5-16)19(24)22-10-8-13-7-9-21-12-13;/h1-6,11,13,21H,7-10,12H2,(H,22,24);1H
InChIKeyXSPIGPRVFLOTMM-UHFFFAOYSA-N
MW426.30 g/mol
LogP4.19
Rot. Bonds7

About 4-(4-chloro-2-nitrophenoxy)-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride

4-(4-chloro-2-nitrophenoxy)-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride (PubChem CID 119536756) has the molecular formula C19H21Cl2N3O4 and a molecular weight of 426.30 g/mol. Its IUPAC name is 4-(4-chloro-2-nitrophenoxy)-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride.

Molecular Properties

Compound Name4-(4-chloro-2-nitrophenoxy)-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
PubChem CID119536756
Molecular FormulaC19H21Cl2N3O4
Molecular Weight426.30 g/mol
Exact Mass425.09
IUPAC Name4-(4-chloro-2-nitrophenoxy)-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
SMILESCl.O=C(NCCC1CCNC1)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H20ClN3O4.ClH/c20-15-3-6-18(17(11-15)23(25)26)27-16-4-1-14(2-5-16)19(24)22-10-8-13-7-9-21-12-13;/h1-6,11,13,21H,7-10,12H2,(H,22,24);1H
InChIKeyXSPIGPRVFLOTMM-UHFFFAOYSA-N
XLogP4.19
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.30
LogP ≤ 54.19
H-Bond Donors ≤ 52
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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Related Compounds

4-(4-chloro-2-nitrophenoxy)-N-(2-hydroxyethyl)benzamide
CID 78783374
4-ethoxy-3-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 119535571
4-(4-chloro-2-nitrophenoxy)-N-(pyrrolidin-2-ylmethyl)benzamide
CID 119513280
4-(4-chloro-2-nitrophenoxy)-N-methyl-N-pyrrolidin-3-ylbenzamide
CID 119553316
4-(cyclopropylamino)-3-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119534894
4-(4-chloro-2-nitrophenoxy)-N-(1-propylpiperidin-1-ium-4-yl)benzamide
CID 9292915
4-butoxy-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119534630
4-(2-amino-2-oxoethoxy)-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119534238
2-(5-chloro-2-methoxyphenyl)-N-(2-pyrrolidin-3-ylethyl)acetamide;hydrochloride
CID 119533390
4-fluoro-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 63628906
4-chloro-2-methoxy-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 63630238
4-(4-chloro-2-nitrophenoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 55500924

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-nitrophenoxy)-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride?
The IUPAC name of 4-(4-chloro-2-nitrophenoxy)-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride (CID 119536756) is 4-(4-chloro-2-nitrophenoxy)-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride.
What is the SMILES notation for 4-(4-chloro-2-nitrophenoxy)-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride?
The canonical SMILES for 4-(4-chloro-2-nitrophenoxy)-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride is Cl.O=C(NCCC1CCNC1)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-(4-chloro-2-nitrophenoxy)-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride?
The InChIKey is XSPIGPRVFLOTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O4.ClH/c20-15-3-6-18(17(11-15)23(25)26)27-16-4-1-14(2-5-16)19(24)22-10-8-13-7-9-21-12-13;/h1-6,11,13,21H,7-10,12H2,(H,22,24);1H.
What are the key properties of 4-(4-chloro-2-nitrophenoxy)-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride?
4-(4-chloro-2-nitrophenoxy)-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride has a molecular weight of 426.30 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-nitrophenoxy)-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride is sourced from PubChem (CID 119536756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).