4-chloro-3-nitro-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]benzamide

C20H22ClN3O3 — CID 16889953

IUPAC4-chloro-3-nitro-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]benzamide
SMILESO=C(NCCCc1ccc(N2CCCC2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C20H22ClN3O3/c21-18-10-7-16(14-19(18)24(26)27)20(25)22-11-3-4-15-5-8-17(9-6-15)23-12-1-2-13-23/h5-10,14H,1-4,11-13H2,(H,22,25)
InChIKeyTZIZGSFJGZRXTH-UHFFFAOYSA-N
MW387.87 g/mol
LogP4.21
Rot. Bonds7

About 4-chloro-3-nitro-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]benzamide

4-chloro-3-nitro-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]benzamide (PubChem CID 16889953) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is 4-chloro-3-nitro-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-nitro-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]benzamide
PubChem CID16889953
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Name4-chloro-3-nitro-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]benzamide
SMILESO=C(NCCCc1ccc(N2CCCC2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C20H22ClN3O3/c21-18-10-7-16(14-19(18)24(26)27)20(25)22-11-3-4-15-5-8-17(9-6-15)23-12-1-2-13-23/h5-10,14H,1-4,11-13H2,(H,22,25)
InChIKeyTZIZGSFJGZRXTH-UHFFFAOYSA-N
XLogP4.21
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 54.21
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': 'Aliphatic_long_chain', '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

4-chloro-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-nitrobenzamide
CID 16889287
N-[3-[4-(azepan-1-yl)phenyl]propyl]-3-nitrobenzamide
CID 16889762
4-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-3-nitrobenzamide
CID 16889873
4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
CID 4981185
3-nitro-N-(3-phenylpropyl)-4-pyrrolidin-1-ylbenzamide
CID 27647096
3,4-dichloro-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]benzamide
CID 16889710
4-chloro-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylethyl]-3-nitrobenzamide
CID 41349933
4-chloro-N-(5-hydroxypentyl)-3-nitrobenzamide
CID 107317151
4-chloro-3-nitro-N-(3-piperidin-1-ium-1-ylpropyl)benzamide
CID 9048961
N-[3-(4-piperidin-1-ylphenyl)propyl]benzamide
CID 16890191
N-[3-[4-(azepan-1-yl)phenyl]propyl]benzamide
CID 16889785
N-(5-amino-5-oxopentyl)-4-chloro-3-nitrobenzamide
CID 106235410

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitro-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]benzamide?
The IUPAC name of 4-chloro-3-nitro-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]benzamide (CID 16889953) is 4-chloro-3-nitro-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]benzamide.
What is the SMILES notation for 4-chloro-3-nitro-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]benzamide?
The canonical SMILES for 4-chloro-3-nitro-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]benzamide is O=C(NCCCc1ccc(N2CCCC2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-3-nitro-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]benzamide?
The InChIKey is TZIZGSFJGZRXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c21-18-10-7-16(14-19(18)24(26)27)20(25)22-11-3-4-15-5-8-17(9-6-15)23-12-1-2-13-23/h5-10,14H,1-4,11-13H2,(H,22,25).
What are the key properties of 4-chloro-3-nitro-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]benzamide?
4-chloro-3-nitro-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]benzamide has a molecular weight of 387.87 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitro-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]benzamide is sourced from PubChem (CID 16889953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).