4-(4-chloro-2-nitrophenoxy)-N-(pyrrolidin-2-ylmethyl)benzamide

C18H18ClN3O4 — CID 119513280

IUPAC4-(4-chloro-2-nitrophenoxy)-N-(pyrrolidin-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCN1)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H18ClN3O4/c19-13-5-8-17(16(10-13)22(24)25)26-15-6-3-12(4-7-15)18(23)21-11-14-2-1-9-20-14/h3-8,10,14,20H,1-2,9,11H2,(H,21,23)
InChIKeyFFPMDMRJKVGMGF-UHFFFAOYSA-N
MW375.81 g/mol
LogP3.52
Rot. Bonds6

About 4-(4-chloro-2-nitrophenoxy)-N-(pyrrolidin-2-ylmethyl)benzamide

4-(4-chloro-2-nitrophenoxy)-N-(pyrrolidin-2-ylmethyl)benzamide (PubChem CID 119513280) has the molecular formula C18H18ClN3O4 and a molecular weight of 375.81 g/mol. Its IUPAC name is 4-(4-chloro-2-nitrophenoxy)-N-(pyrrolidin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-(4-chloro-2-nitrophenoxy)-N-(pyrrolidin-2-ylmethyl)benzamide
PubChem CID119513280
Molecular FormulaC18H18ClN3O4
Molecular Weight375.81 g/mol
Exact Mass375.10
IUPAC Name4-(4-chloro-2-nitrophenoxy)-N-(pyrrolidin-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCN1)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H18ClN3O4/c19-13-5-8-17(16(10-13)22(24)25)26-15-6-3-12(4-7-15)18(23)21-11-14-2-1-9-20-14/h3-8,10,14,20H,1-2,9,11H2,(H,21,23)
InChIKeyFFPMDMRJKVGMGF-UHFFFAOYSA-N
XLogP3.52
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 53.52
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-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119536756
4-(4-chloro-2-nitrophenoxy)-N-(2-hydroxyethyl)benzamide
CID 78783374
4-ethoxy-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119512043
3-methoxy-4-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119512053
4-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide
CID 55084346
3-methoxy-4-nitro-N-(piperidin-2-ylmethyl)benzamide
CID 115736888
4-ethyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119514180
4-(4-chloro-2-nitrophenoxy)benzamide
CID 9108833
4-(4-chloro-2-nitrophenoxy)-N-(1-propylpiperidin-1-ium-4-yl)benzamide
CID 9292915
[4-(4-chloro-2-nitrophenoxy)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119651110
N'-[4-(4-chloro-2-nitrophenoxy)benzoyl]-2,5-dimethylfuran-3-carbohydrazide
CID 26820570
4-(4-chloro-2-nitrophenoxy)-N-methyl-N-pyrrolidin-3-ylbenzamide
CID 119553316

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-nitrophenoxy)-N-(pyrrolidin-2-ylmethyl)benzamide?
The IUPAC name of 4-(4-chloro-2-nitrophenoxy)-N-(pyrrolidin-2-ylmethyl)benzamide (CID 119513280) is 4-(4-chloro-2-nitrophenoxy)-N-(pyrrolidin-2-ylmethyl)benzamide.
What is the SMILES notation for 4-(4-chloro-2-nitrophenoxy)-N-(pyrrolidin-2-ylmethyl)benzamide?
The canonical SMILES for 4-(4-chloro-2-nitrophenoxy)-N-(pyrrolidin-2-ylmethyl)benzamide is O=C(NCC1CCCN1)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-(4-chloro-2-nitrophenoxy)-N-(pyrrolidin-2-ylmethyl)benzamide?
The InChIKey is FFPMDMRJKVGMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O4/c19-13-5-8-17(16(10-13)22(24)25)26-15-6-3-12(4-7-15)18(23)21-11-14-2-1-9-20-14/h3-8,10,14,20H,1-2,9,11H2,(H,21,23).
What are the key properties of 4-(4-chloro-2-nitrophenoxy)-N-(pyrrolidin-2-ylmethyl)benzamide?
4-(4-chloro-2-nitrophenoxy)-N-(pyrrolidin-2-ylmethyl)benzamide has a molecular weight of 375.81 g/mol, XLogP of 3.52, 6 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-(pyrrolidin-2-ylmethyl)benzamide is sourced from PubChem (CID 119513280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).