4-(4-chloro-2-nitrophenoxy)-N-methyl-N-pyrrolidin-3-ylbenzamide

C18H18ClN3O4 — CID 119553316

IUPAC4-(4-chloro-2-nitrophenoxy)-N-methyl-N-pyrrolidin-3-ylbenzamide
SMILESCN(C(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1)C1CCNC1
InChIInChI=1S/C18H18ClN3O4/c1-21(14-8-9-20-11-14)18(23)12-2-5-15(6-3-12)26-17-7-4-13(19)10-16(17)22(24)25/h2-7,10,14,20H,8-9,11H2,1H3
InChIKeyJINPHUBXMSQKCB-UHFFFAOYSA-N
MW375.81 g/mol
LogP3.47
Rot. Bonds5

About 4-(4-chloro-2-nitrophenoxy)-N-methyl-N-pyrrolidin-3-ylbenzamide

4-(4-chloro-2-nitrophenoxy)-N-methyl-N-pyrrolidin-3-ylbenzamide (PubChem CID 119553316) has the molecular formula C18H18ClN3O4 and a molecular weight of 375.81 g/mol. Its IUPAC name is 4-(4-chloro-2-nitrophenoxy)-N-methyl-N-pyrrolidin-3-ylbenzamide.

Molecular Properties

Compound Name4-(4-chloro-2-nitrophenoxy)-N-methyl-N-pyrrolidin-3-ylbenzamide
PubChem CID119553316
Molecular FormulaC18H18ClN3O4
Molecular Weight375.81 g/mol
Exact Mass375.10
IUPAC Name4-(4-chloro-2-nitrophenoxy)-N-methyl-N-pyrrolidin-3-ylbenzamide
SMILESCN(C(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1)C1CCNC1
InChIInChI=1S/C18H18ClN3O4/c1-21(14-8-9-20-11-14)18(23)12-2-5-15(6-3-12)26-17-7-4-13(19)10-16(17)22(24)25/h2-7,10,14,20H,8-9,11H2,1H3
InChIKeyJINPHUBXMSQKCB-UHFFFAOYSA-N
XLogP3.47
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 53.47
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'}

Analyze 4-(4-chloro-2-nitrophenoxy)-N-methyl-N-pyrrolidin-3-ylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-chloro-2-nitrophenoxy)-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119536756
4-(4-chloro-2-nitrophenoxy)-N-[2-(dimethylamino)-2-oxoethyl]-N-methylbenzamide
CID 9227098
3-methoxy-N-methyl-4-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119552123
4-(4-chlorophenoxy)-3-fluoro-N-methyl-N-piperidin-4-ylbenzamide
CID 119443707
3-(4-chloro-2-nitrophenoxy)-N-methyl-N-piperidin-4-ylpropanamide
CID 119442830
4-(4-bromophenoxy)-3-fluoro-N-methyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119550855
[4-(4-chloro-2-nitrophenoxy)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 26761253
N-methyl-4-methylsulfanyl-3-nitro-N-pyrrolidin-3-ylbenzamide
CID 119553155
4-(4-chloro-2-nitrophenoxy)benzamide
CID 9108833
5-chloro-N-methyl-2-nitro-N-piperidin-4-ylbenzamide
CID 43602217
4-(4-chloro-2-nitrophenoxy)-N-(pyrrolidin-2-ylmethyl)benzamide
CID 119513280
3,5-dichloro-N-methyl-N-pyrrolidin-3-ylbenzamide
CID 63298248

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-nitrophenoxy)-N-methyl-N-pyrrolidin-3-ylbenzamide?
The IUPAC name of 4-(4-chloro-2-nitrophenoxy)-N-methyl-N-pyrrolidin-3-ylbenzamide (CID 119553316) is 4-(4-chloro-2-nitrophenoxy)-N-methyl-N-pyrrolidin-3-ylbenzamide.
What is the SMILES notation for 4-(4-chloro-2-nitrophenoxy)-N-methyl-N-pyrrolidin-3-ylbenzamide?
The canonical SMILES for 4-(4-chloro-2-nitrophenoxy)-N-methyl-N-pyrrolidin-3-ylbenzamide is CN(C(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1)C1CCNC1.
What is the InChIKey of 4-(4-chloro-2-nitrophenoxy)-N-methyl-N-pyrrolidin-3-ylbenzamide?
The InChIKey is JINPHUBXMSQKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O4/c1-21(14-8-9-20-11-14)18(23)12-2-5-15(6-3-12)26-17-7-4-13(19)10-16(17)22(24)25/h2-7,10,14,20H,8-9,11H2,1H3.
What are the key properties of 4-(4-chloro-2-nitrophenoxy)-N-methyl-N-pyrrolidin-3-ylbenzamide?
4-(4-chloro-2-nitrophenoxy)-N-methyl-N-pyrrolidin-3-ylbenzamide has a molecular weight of 375.81 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-nitrophenoxy)-N-methyl-N-pyrrolidin-3-ylbenzamide is sourced from PubChem (CID 119553316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).