N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-5-nitro-2-piperidin-1-ylbenzamide

C20H20ClN3O5 — CID 39820467

IUPACN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-5-nitro-2-piperidin-1-ylbenzamide
SMILESO=C(Nc1cc2c(cc1Cl)OCCO2)c1cc([N+](=O)[O-])ccc1N1CCCCC1
InChIInChI=1S/C20H20ClN3O5/c21-15-11-18-19(29-9-8-28-18)12-16(15)22-20(25)14-10-13(24(26)27)4-5-17(14)23-6-2-1-3-7-23/h4-5,10-12H,1-3,6-9H2,(H,22,25)
InChIKeyYPVUGTJEEJPWQS-UHFFFAOYSA-N
MW417.85 g/mol
LogP4.26
Rot. Bonds4

About N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-5-nitro-2-piperidin-1-ylbenzamide

N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-5-nitro-2-piperidin-1-ylbenzamide (PubChem CID 39820467) has the molecular formula C20H20ClN3O5 and a molecular weight of 417.85 g/mol. Its IUPAC name is N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-5-nitro-2-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-5-nitro-2-piperidin-1-ylbenzamide
PubChem CID39820467
Molecular FormulaC20H20ClN3O5
Molecular Weight417.85 g/mol
Exact Mass417.11
IUPAC NameN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-5-nitro-2-piperidin-1-ylbenzamide
SMILESO=C(Nc1cc2c(cc1Cl)OCCO2)c1cc([N+](=O)[O-])ccc1N1CCCCC1
InChIInChI=1S/C20H20ClN3O5/c21-15-11-18-19(29-9-8-28-18)12-16(15)22-20(25)14-10-13(24(26)27)4-5-17(14)23-6-2-1-3-7-23/h4-5,10-12H,1-3,6-9H2,(H,22,25)
InChIKeyYPVUGTJEEJPWQS-UHFFFAOYSA-N
XLogP4.26
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 54.26
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-(2,5-dichlorophenyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 2946572
N-(3-chloro-4-piperidin-1-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 22781776
N-(2-bromophenyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 26913690
2-chloro-N-(5-chloro-2-piperidin-1-ylphenyl)-4-nitrobenzamide
CID 7922555
N-(3-chloro-4-fluorophenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 9208214
methyl 2-chloro-5-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoate
CID 34267022
2-methyl-3-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoic acid
CID 28674273
N-(2-fluoro-5-nitrophenyl)-5-morpholin-4-ylsulfonyl-2-piperidin-1-ylbenzamide
CID 55363320
2-chloro-N-(3-chloro-2-piperidin-1-ylphenyl)-5-nitrobenzamide
CID 3596700
N-(4-chloro-2-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 7408771
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 31361844
N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 55329333

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-5-nitro-2-piperidin-1-ylbenzamide?
The IUPAC name of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-5-nitro-2-piperidin-1-ylbenzamide (CID 39820467) is N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-5-nitro-2-piperidin-1-ylbenzamide.
What is the SMILES notation for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-5-nitro-2-piperidin-1-ylbenzamide?
The canonical SMILES for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-5-nitro-2-piperidin-1-ylbenzamide is O=C(Nc1cc2c(cc1Cl)OCCO2)c1cc([N+](=O)[O-])ccc1N1CCCCC1.
What is the InChIKey of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-5-nitro-2-piperidin-1-ylbenzamide?
The InChIKey is YPVUGTJEEJPWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O5/c21-15-11-18-19(29-9-8-28-18)12-16(15)22-20(25)14-10-13(24(26)27)4-5-17(14)23-6-2-1-3-7-23/h4-5,10-12H,1-3,6-9H2,(H,22,25).
What are the key properties of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-5-nitro-2-piperidin-1-ylbenzamide?
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-5-nitro-2-piperidin-1-ylbenzamide has a molecular weight of 417.85 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-5-nitro-2-piperidin-1-ylbenzamide is sourced from PubChem (CID 39820467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).