2-chloro-4-nitro-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide

C19H20ClN3O3 — CID 16889539

IUPAC2-chloro-4-nitro-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide
SMILESO=C(NCCc1ccc(N2CCCC2)cc1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C19H20ClN3O3/c20-18-13-16(23(25)26)7-8-17(18)19(24)21-10-9-14-3-5-15(6-4-14)22-11-1-2-12-22/h3-8,13H,1-2,9-12H2,(H,21,24)
InChIKeyFPAJASMWKZXPBR-UHFFFAOYSA-N
MW373.84 g/mol
LogP3.82
Rot. Bonds6

About 2-chloro-4-nitro-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide

2-chloro-4-nitro-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide (PubChem CID 16889539) has the molecular formula C19H20ClN3O3 and a molecular weight of 373.84 g/mol. Its IUPAC name is 2-chloro-4-nitro-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-nitro-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide
PubChem CID16889539
Molecular FormulaC19H20ClN3O3
Molecular Weight373.84 g/mol
Exact Mass373.12
IUPAC Name2-chloro-4-nitro-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide
SMILESO=C(NCCc1ccc(N2CCCC2)cc1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C19H20ClN3O3/c20-18-13-16(23(25)26)7-8-17(18)19(24)21-10-9-14-3-5-15(6-4-14)22-11-1-2-12-22/h3-8,13H,1-2,9-12H2,(H,21,24)
InChIKeyFPAJASMWKZXPBR-UHFFFAOYSA-N
XLogP3.82
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]-4-nitrobenzamide
CID 16889747
2-chloro-4-nitro-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide
CID 7916963
2,5-dichloro-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide
CID 16889501
2-chloro-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-nitrobenzamide
CID 42224976
2-chloro-N-[2-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-4-nitrobenzamide
CID 26549686
N-[3-[4-(azepan-1-yl)phenyl]propyl]-3-nitrobenzamide
CID 16889762
2-chloro-4-nitro-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide
CID 16613767
N-[2-(carbamoylamino)ethyl]-2-chloro-4-nitrobenzamide
CID 78993882
2-chloro-N-[2-(methylamino)ethyl]-4-nitrobenzamide
CID 119501030
4-chloro-3-nitro-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]benzamide
CID 16889953
2-chloro-4-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 8532984
2-chloro-4-nitro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
CID 121108803

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-nitro-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide?
The IUPAC name of 2-chloro-4-nitro-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide (CID 16889539) is 2-chloro-4-nitro-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide.
What is the SMILES notation for 2-chloro-4-nitro-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide?
The canonical SMILES for 2-chloro-4-nitro-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide is O=C(NCCc1ccc(N2CCCC2)cc1)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-4-nitro-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide?
The InChIKey is FPAJASMWKZXPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O3/c20-18-13-16(23(25)26)7-8-17(18)19(24)21-10-9-14-3-5-15(6-4-14)22-11-1-2-12-22/h3-8,13H,1-2,9-12H2,(H,21,24).
What are the key properties of 2-chloro-4-nitro-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide?
2-chloro-4-nitro-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide has a molecular weight of 373.84 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-nitro-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide is sourced from PubChem (CID 16889539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).