N-[(3-methoxyphenyl)methyl]-4-[(9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocin-4-yl)methyl]benzamide

C23H25N5O5 — CID 71570741

IUPACN-[(3-methoxyphenyl)methyl]-4-[(9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocin-4-yl)methyl]benzamide
SMILESCOc1cccc(CNC(=O)c2ccc(CN3CCOc4nc([N+](=O)[O-])cn4CC3)cc2)c1
InChIInChI=1S/C23H25N5O5/c1-32-20-4-2-3-18(13-20)14-24-22(29)19-7-5-17(6-8-19)15-26-9-10-27-16-21(28(30)31)25-23(27)33-12-11-26/h2-8,13,16H,9-12,14-15H2,1H3,(H,24,29)
InChIKeyKVSFKEZPFIZUFY-UHFFFAOYSA-N
MW451.48 g/mol
LogP2.62
Rot. Bonds7

About N-[(3-methoxyphenyl)methyl]-4-[(9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocin-4-yl)methyl]benzamide

N-[(3-methoxyphenyl)methyl]-4-[(9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocin-4-yl)methyl]benzamide (PubChem CID 71570741) has the molecular formula C23H25N5O5 and a molecular weight of 451.48 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-4-[(9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocin-4-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-4-[(9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocin-4-yl)methyl]benzamide
PubChem CID71570741
Molecular FormulaC23H25N5O5
Molecular Weight451.48 g/mol
Exact Mass451.19
IUPAC NameN-[(3-methoxyphenyl)methyl]-4-[(9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocin-4-yl)methyl]benzamide
SMILESCOc1cccc(CNC(=O)c2ccc(CN3CCOc4nc([N+](=O)[O-])cn4CC3)cc2)c1
InChIInChI=1S/C23H25N5O5/c1-32-20-4-2-3-18(13-20)14-24-22(29)19-7-5-17(6-8-19)15-26-9-10-27-16-21(28(30)31)25-23(27)33-12-11-26/h2-8,13,16H,9-12,14-15H2,1H3,(H,24,29)
InChIKeyKVSFKEZPFIZUFY-UHFFFAOYSA-N
XLogP2.62
TPSA111.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-N-[(3-methylphenyl)methyl]benzamide
CID 42858721
3-N-[(3-methoxyphenyl)methyl]-1-N-[(4-nitrophenyl)methyl]benzene-1,3-dicarboxamide
CID 10136847
4-[[3-(1-methylindol-5-yl)phenyl]methyl]-9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocine
CID 71569982
4-methoxy-N-[(3-methoxyphenyl)methyl]-3-nitrobenzamide
CID 7749788
4-methoxy-N-[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethyl]benzamide
CID 139726509
4-[(3-methoxyphenyl)methylcarbamoyl]benzoic acid
CID 61028664
1-[(3-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 737879
3-N-[(3-methoxyphenyl)methyl]-1-N-[(4-methoxyphenyl)methyl]benzene-1,3-dicarboxamide
CID 10272573
4-N-[(3-methoxyphenyl)methyl]-6-N-[[3-(2-morpholin-4-ylethylcarbamoyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide
CID 58784359
N-[(1-aminoisoquinolin-6-yl)methyl]-5-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]pyridine-3-carboxamide
CID 121393176
4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]benzamide
CID 43917914
N-benzyl-4-(morpholin-4-ylmethyl)benzamide
CID 786772

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-4-[(9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocin-4-yl)methyl]benzamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-4-[(9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocin-4-yl)methyl]benzamide (CID 71570741) is N-[(3-methoxyphenyl)methyl]-4-[(9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocin-4-yl)methyl]benzamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-4-[(9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocin-4-yl)methyl]benzamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-4-[(9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocin-4-yl)methyl]benzamide is COc1cccc(CNC(=O)c2ccc(CN3CCOc4nc([N+](=O)[O-])cn4CC3)cc2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-4-[(9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocin-4-yl)methyl]benzamide?
The InChIKey is KVSFKEZPFIZUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O5/c1-32-20-4-2-3-18(13-20)14-24-22(29)19-7-5-17(6-8-19)15-26-9-10-27-16-21(28(30)31)25-23(27)33-12-11-26/h2-8,13,16H,9-12,14-15H2,1H3,(H,24,29).
What are the key properties of N-[(3-methoxyphenyl)methyl]-4-[(9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocin-4-yl)methyl]benzamide?
N-[(3-methoxyphenyl)methyl]-4-[(9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocin-4-yl)methyl]benzamide has a molecular weight of 451.48 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-4-[(9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocin-4-yl)methyl]benzamide is sourced from PubChem (CID 71570741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).