N-[(3-hydroxy-4-methoxyphenyl)methyl]-5-nitro-2-piperidin-1-ylbenzamide

C20H23N3O5 — CID 164613234

IUPACN-[(3-hydroxy-4-methoxyphenyl)methyl]-5-nitro-2-piperidin-1-ylbenzamide
SMILESCOc1ccc(CNC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)cc1O
InChIInChI=1S/C20H23N3O5/c1-28-19-8-5-14(11-18(19)24)13-21-20(25)16-12-15(23(26)27)6-7-17(16)22-9-3-2-4-10-22/h5-8,11-12,24H,2-4,9-10,13H2,1H3,(H,21,25)
InChIKeySFNZIAMLWXMFBD-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.23
Rot. Bonds6

About N-[(3-hydroxy-4-methoxyphenyl)methyl]-5-nitro-2-piperidin-1-ylbenzamide

N-[(3-hydroxy-4-methoxyphenyl)methyl]-5-nitro-2-piperidin-1-ylbenzamide (PubChem CID 164613234) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is N-[(3-hydroxy-4-methoxyphenyl)methyl]-5-nitro-2-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[(3-hydroxy-4-methoxyphenyl)methyl]-5-nitro-2-piperidin-1-ylbenzamide
PubChem CID164613234
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC NameN-[(3-hydroxy-4-methoxyphenyl)methyl]-5-nitro-2-piperidin-1-ylbenzamide
SMILESCOc1ccc(CNC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)cc1O
InChIInChI=1S/C20H23N3O5/c1-28-19-8-5-14(11-18(19)24)13-21-20(25)16-12-15(23(26)27)6-7-17(16)22-9-3-2-4-10-22/h5-8,11-12,24H,2-4,9-10,13H2,1H3,(H,21,25)
InChIKeySFNZIAMLWXMFBD-UHFFFAOYSA-N
XLogP3.23
TPSA104.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.23
H-Bond Donors ≤ 52
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

3-Methoxy-O-demethylencainide
CID 54737
2-(3-ethoxy-4-hydroxyphenyl)-3-propyl-2,3-dihydroquinazolin-4(1H)-one
CID 2887735
N-[(4-methoxyphenyl)methyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 7409554
5-fluoro-N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-morpholin-4-ylbenzamide
CID 141753586
N-[(3-hydroxy-4-methoxyphenyl)methyl]-5-nitro-2-thiomorpholin-4-ylbenzamide
CID 141753589
5-acetamido-N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-morpholin-4-ylbenzamide
CID 141753590
N-[(3-hydroxy-4-methoxyphenyl)methyl]-5-(4-methoxyphenyl)-2-morpholin-4-ylbenzamide
CID 141753594
N-[1-(4-methoxyphenyl)ethyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 141753595
5-hydroxy-N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-morpholin-4-ylbenzamide
CID 141753600
N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-morpholin-4-yl-5-(trifluoromethyl)benzamide
CID 141753601
5-(dimethylamino)-N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-morpholin-4-ylbenzamide
CID 141753603
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 141753614

Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxy-4-methoxyphenyl)methyl]-5-nitro-2-piperidin-1-ylbenzamide?
The IUPAC name of N-[(3-hydroxy-4-methoxyphenyl)methyl]-5-nitro-2-piperidin-1-ylbenzamide (CID 164613234) is N-[(3-hydroxy-4-methoxyphenyl)methyl]-5-nitro-2-piperidin-1-ylbenzamide.
What is the SMILES notation for N-[(3-hydroxy-4-methoxyphenyl)methyl]-5-nitro-2-piperidin-1-ylbenzamide?
The canonical SMILES for N-[(3-hydroxy-4-methoxyphenyl)methyl]-5-nitro-2-piperidin-1-ylbenzamide is COc1ccc(CNC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)cc1O.
What is the InChIKey of N-[(3-hydroxy-4-methoxyphenyl)methyl]-5-nitro-2-piperidin-1-ylbenzamide?
The InChIKey is SFNZIAMLWXMFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-28-19-8-5-14(11-18(19)24)13-21-20(25)16-12-15(23(26)27)6-7-17(16)22-9-3-2-4-10-22/h5-8,11-12,24H,2-4,9-10,13H2,1H3,(H,21,25).
What are the key properties of N-[(3-hydroxy-4-methoxyphenyl)methyl]-5-nitro-2-piperidin-1-ylbenzamide?
N-[(3-hydroxy-4-methoxyphenyl)methyl]-5-nitro-2-piperidin-1-ylbenzamide has a molecular weight of 385.42 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hydroxy-4-methoxyphenyl)methyl]-5-nitro-2-piperidin-1-ylbenzamide is sourced from PubChem (CID 164613234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).