N-[2-chloro-5-[(2R)-2-methylpiperidin-1-yl]-4-nitrophenyl]-3-methoxybenzamide

C20H22ClN3O4 — CID 95733373

IUPACN-[2-chloro-5-[(2R)-2-methylpiperidin-1-yl]-4-nitrophenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2cc(N3CCCC[C@H]3C)c([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C20H22ClN3O4/c1-13-6-3-4-9-23(13)18-12-17(16(21)11-19(18)24(26)27)22-20(25)14-7-5-8-15(10-14)28-2/h5,7-8,10-13H,3-4,6,9H2,1-2H3,(H,22,25)/t13-/m1/s1
InChIKeyFKYNNGDLAIERNL-CYBMUJFWSA-N
MW403.87 g/mol
LogP4.89
Rot. Bonds5

About N-[2-chloro-5-[(2R)-2-methylpiperidin-1-yl]-4-nitrophenyl]-3-methoxybenzamide

N-[2-chloro-5-[(2R)-2-methylpiperidin-1-yl]-4-nitrophenyl]-3-methoxybenzamide (PubChem CID 95733373) has the molecular formula C20H22ClN3O4 and a molecular weight of 403.87 g/mol. Its IUPAC name is N-[2-chloro-5-[(2R)-2-methylpiperidin-1-yl]-4-nitrophenyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-chloro-5-[(2R)-2-methylpiperidin-1-yl]-4-nitrophenyl]-3-methoxybenzamide
PubChem CID95733373
Molecular FormulaC20H22ClN3O4
Molecular Weight403.87 g/mol
Exact Mass403.13
IUPAC NameN-[2-chloro-5-[(2R)-2-methylpiperidin-1-yl]-4-nitrophenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2cc(N3CCCC[C@H]3C)c([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C20H22ClN3O4/c1-13-6-3-4-9-23(13)18-12-17(16(21)11-19(18)24(26)27)22-20(25)14-7-5-8-15(10-14)28-2/h5,7-8,10-13H,3-4,6,9H2,1-2H3,(H,22,25)/t13-/m1/s1
InChIKeyFKYNNGDLAIERNL-CYBMUJFWSA-N
XLogP4.89
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 54.89
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-(2-chloro-4-nitro-5-piperidin-1-ylphenyl)-3-methoxybenzamide
CID 50881808
N-[2-chloro-5-(4-methylpiperazin-1-yl)-4-nitrophenyl]-3-methoxybenzamide
CID 50881799
N-[2-chloro-5-(cyclohexylamino)-4-nitrophenyl]-3-methoxybenzamide
CID 50881695
3-chloro-N-(2-chloro-4-nitro-5-pyrrolidin-1-ylphenyl)benzamide
CID 50881453
3-chloro-N-[2-chloro-5-(4-methylpiperidin-1-yl)-4-nitrophenyl]benzamide
CID 50881515
N-[4-amino-2-chloro-5-[(2R)-2-methylpiperidin-1-yl]phenyl]-3-methylbenzamide
CID 95733298
N-[4-amino-2-chloro-5-(2-methylpiperidin-1-yl)phenyl]-3-methylbenzamide
CID 50881051
3-chloro-N-(2-chloro-4-nitro-5-piperidin-1-ylphenyl)benzamide
CID 50881507
N-(2-chloro-4-nitro-5-pyrrolidin-1-ylphenyl)-2-methoxybenzamide
CID 50881821
N-[4-amino-2-chloro-5-(4-methylpiperazin-1-yl)phenyl]-3-methoxybenzamide
CID 50881780
N-[4-amino-2-chloro-5-(2-methylpiperidin-1-yl)phenyl]-4-methylbenzamide
CID 50881212
N-[5-amino-2-[(2R)-2-methylpiperidin-1-yl]phenyl]-4-methoxybenzamide
CID 100803206

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[(2R)-2-methylpiperidin-1-yl]-4-nitrophenyl]-3-methoxybenzamide?
The IUPAC name of N-[2-chloro-5-[(2R)-2-methylpiperidin-1-yl]-4-nitrophenyl]-3-methoxybenzamide (CID 95733373) is N-[2-chloro-5-[(2R)-2-methylpiperidin-1-yl]-4-nitrophenyl]-3-methoxybenzamide.
What is the SMILES notation for N-[2-chloro-5-[(2R)-2-methylpiperidin-1-yl]-4-nitrophenyl]-3-methoxybenzamide?
The canonical SMILES for N-[2-chloro-5-[(2R)-2-methylpiperidin-1-yl]-4-nitrophenyl]-3-methoxybenzamide is COc1cccc(C(=O)Nc2cc(N3CCCC[C@H]3C)c([N+](=O)[O-])cc2Cl)c1.
What is the InChIKey of N-[2-chloro-5-[(2R)-2-methylpiperidin-1-yl]-4-nitrophenyl]-3-methoxybenzamide?
The InChIKey is FKYNNGDLAIERNL-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H22ClN3O4/c1-13-6-3-4-9-23(13)18-12-17(16(21)11-19(18)24(26)27)22-20(25)14-7-5-8-15(10-14)28-2/h5,7-8,10-13H,3-4,6,9H2,1-2H3,(H,22,25)/t13-/m1/s1.
What are the key properties of N-[2-chloro-5-[(2R)-2-methylpiperidin-1-yl]-4-nitrophenyl]-3-methoxybenzamide?
N-[2-chloro-5-[(2R)-2-methylpiperidin-1-yl]-4-nitrophenyl]-3-methoxybenzamide has a molecular weight of 403.87 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[(2R)-2-methylpiperidin-1-yl]-4-nitrophenyl]-3-methoxybenzamide is sourced from PubChem (CID 95733373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).