N-(3-chloro-2-pyrrolidin-1-ylphenyl)-3-nitro-4-piperidin-1-ylbenzamide

C22H25ClN4O3 — CID 5126115

IUPACN-(3-chloro-2-pyrrolidin-1-ylphenyl)-3-nitro-4-piperidin-1-ylbenzamide
SMILESO=C(Nc1cccc(Cl)c1N1CCCC1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H25ClN4O3/c23-17-7-6-8-18(21(17)26-13-4-5-14-26)24-22(28)16-9-10-19(20(15-16)27(29)30)25-11-2-1-3-12-25/h6-10,15H,1-5,11-14H2,(H,24,28)
InChIKeySCDCRJUTQQZLGL-UHFFFAOYSA-N
MW428.92 g/mol
LogP5.09
Rot. Bonds5

About N-(3-chloro-2-pyrrolidin-1-ylphenyl)-3-nitro-4-piperidin-1-ylbenzamide

N-(3-chloro-2-pyrrolidin-1-ylphenyl)-3-nitro-4-piperidin-1-ylbenzamide (PubChem CID 5126115) has the molecular formula C22H25ClN4O3 and a molecular weight of 428.92 g/mol. Its IUPAC name is N-(3-chloro-2-pyrrolidin-1-ylphenyl)-3-nitro-4-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-(3-chloro-2-pyrrolidin-1-ylphenyl)-3-nitro-4-piperidin-1-ylbenzamide
PubChem CID5126115
Molecular FormulaC22H25ClN4O3
Molecular Weight428.92 g/mol
Exact Mass428.16
IUPAC NameN-(3-chloro-2-pyrrolidin-1-ylphenyl)-3-nitro-4-piperidin-1-ylbenzamide
SMILESO=C(Nc1cccc(Cl)c1N1CCCC1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H25ClN4O3/c23-17-7-6-8-18(21(17)26-13-4-5-14-26)24-22(28)16-9-10-19(20(15-16)27(29)30)25-11-2-1-3-12-25/h6-10,15H,1-5,11-14H2,(H,24,28)
InChIKeySCDCRJUTQQZLGL-UHFFFAOYSA-N
XLogP5.09
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.92
LogP ≤ 55.09
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'}

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Related Compounds

N-(3-chloro-2-piperidin-1-ylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2972706
N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 2967198
N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17177066
N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 2972421
N-naphthalen-1-yl-3-nitro-4-piperidin-1-ylbenzamide
CID 2980005
N-(2-bromophenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 3618267
N-(2-methyl-3-nitrophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26796727
4-(azepan-1-yl)-N-(2-carbamoylphenyl)-3-nitrobenzamide
CID 27687727
N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 43914831
4-(azepan-1-yl)-3-nitro-N-(2-propan-2-ylphenyl)benzamide
CID 7922524
4-(azepan-1-yl)-N-(4-chloro-2-methylphenyl)-3-nitrobenzamide
CID 7914727
3-nitro-4-pyrrolidin-1-yl-N-[2-(trifluoromethyl)phenyl]benzamide
CID 3761996

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-pyrrolidin-1-ylphenyl)-3-nitro-4-piperidin-1-ylbenzamide?
The IUPAC name of N-(3-chloro-2-pyrrolidin-1-ylphenyl)-3-nitro-4-piperidin-1-ylbenzamide (CID 5126115) is N-(3-chloro-2-pyrrolidin-1-ylphenyl)-3-nitro-4-piperidin-1-ylbenzamide.
What is the SMILES notation for N-(3-chloro-2-pyrrolidin-1-ylphenyl)-3-nitro-4-piperidin-1-ylbenzamide?
The canonical SMILES for N-(3-chloro-2-pyrrolidin-1-ylphenyl)-3-nitro-4-piperidin-1-ylbenzamide is O=C(Nc1cccc(Cl)c1N1CCCC1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(3-chloro-2-pyrrolidin-1-ylphenyl)-3-nitro-4-piperidin-1-ylbenzamide?
The InChIKey is SCDCRJUTQQZLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O3/c23-17-7-6-8-18(21(17)26-13-4-5-14-26)24-22(28)16-9-10-19(20(15-16)27(29)30)25-11-2-1-3-12-25/h6-10,15H,1-5,11-14H2,(H,24,28).
What are the key properties of N-(3-chloro-2-pyrrolidin-1-ylphenyl)-3-nitro-4-piperidin-1-ylbenzamide?
N-(3-chloro-2-pyrrolidin-1-ylphenyl)-3-nitro-4-piperidin-1-ylbenzamide has a molecular weight of 428.92 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-pyrrolidin-1-ylphenyl)-3-nitro-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 5126115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).