N-(3-chloro-4-piperidin-1-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide

C22H25ClN4O4 — CID 22781776

IUPACN-(3-chloro-4-piperidin-1-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
SMILESO=C(Nc1ccc(N2CCCCC2)c(Cl)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C22H25ClN4O4/c23-19-14-16(4-6-21(19)25-8-2-1-3-9-25)24-22(28)18-15-17(27(29)30)5-7-20(18)26-10-12-31-13-11-26/h4-7,14-15H,1-3,8-13H2,(H,24,28)
InChIKeyBDRLCOVDCGWXIO-UHFFFAOYSA-N
MW444.92 g/mol
LogP4.33
Rot. Bonds5

About N-(3-chloro-4-piperidin-1-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide

N-(3-chloro-4-piperidin-1-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide (PubChem CID 22781776) has the molecular formula C22H25ClN4O4 and a molecular weight of 444.92 g/mol. Its IUPAC name is N-(3-chloro-4-piperidin-1-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide.

Molecular Properties

Compound NameN-(3-chloro-4-piperidin-1-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
PubChem CID22781776
Molecular FormulaC22H25ClN4O4
Molecular Weight444.92 g/mol
Exact Mass444.16
IUPAC NameN-(3-chloro-4-piperidin-1-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
SMILESO=C(Nc1ccc(N2CCCCC2)c(Cl)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C22H25ClN4O4/c23-19-14-16(4-6-21(19)25-8-2-1-3-9-25)24-22(28)18-15-17(27(29)30)5-7-20(18)26-10-12-31-13-11-26/h4-7,14-15H,1-3,8-13H2,(H,24,28)
InChIKeyBDRLCOVDCGWXIO-UHFFFAOYSA-N
XLogP4.33
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

N-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 23095276
N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 23100233
N-(3-chloro-4-fluorophenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 9208214
N-(3,4-difluorophenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 9210247
N-[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 23101086
methyl 2-chloro-5-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoate
CID 34267022
N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 43914936
N-(4-chloro-2-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 7408771
N-(3-ethynylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 31036555
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-5-nitro-2-piperidin-1-ylbenzamide
CID 39820467
N-(4-bromo-3-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 22777311
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 22780956

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-piperidin-1-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide?
The IUPAC name of N-(3-chloro-4-piperidin-1-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide (CID 22781776) is N-(3-chloro-4-piperidin-1-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide.
What is the SMILES notation for N-(3-chloro-4-piperidin-1-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide?
The canonical SMILES for N-(3-chloro-4-piperidin-1-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide is O=C(Nc1ccc(N2CCCCC2)c(Cl)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1.
What is the InChIKey of N-(3-chloro-4-piperidin-1-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide?
The InChIKey is BDRLCOVDCGWXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O4/c23-19-14-16(4-6-21(19)25-8-2-1-3-9-25)24-22(28)18-15-17(27(29)30)5-7-20(18)26-10-12-31-13-11-26/h4-7,14-15H,1-3,8-13H2,(H,24,28).
What are the key properties of N-(3-chloro-4-piperidin-1-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide?
N-(3-chloro-4-piperidin-1-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide has a molecular weight of 444.92 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-piperidin-1-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide is sourced from PubChem (CID 22781776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).