N-[2,5-diethoxy-4-(pentanoylamino)phenyl]-2-nitrobenzamide

C22H27N3O6 — CID 3193321

IUPACN-[2,5-diethoxy-4-(pentanoylamino)phenyl]-2-nitrobenzamide
SMILESCCCCC(=O)Nc1cc(OCC)c(NC(=O)c2ccccc2[N+](=O)[O-])cc1OCC
InChIInChI=1S/C22H27N3O6/c1-4-7-12-21(26)23-16-13-20(31-6-3)17(14-19(16)30-5-2)24-22(27)15-10-8-9-11-18(15)25(28)29/h8-11,13-14H,4-7,12H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyVGKIEZXDAPUADN-UHFFFAOYSA-N
MW429.47 g/mol
LogP4.77
Rot. Bonds11

About N-[2,5-diethoxy-4-(pentanoylamino)phenyl]-2-nitrobenzamide

N-[2,5-diethoxy-4-(pentanoylamino)phenyl]-2-nitrobenzamide (PubChem CID 3193321) has the molecular formula C22H27N3O6 and a molecular weight of 429.47 g/mol. Its IUPAC name is N-[2,5-diethoxy-4-(pentanoylamino)phenyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2,5-diethoxy-4-(pentanoylamino)phenyl]-2-nitrobenzamide
PubChem CID3193321
Molecular FormulaC22H27N3O6
Molecular Weight429.47 g/mol
Exact Mass429.19
IUPAC NameN-[2,5-diethoxy-4-(pentanoylamino)phenyl]-2-nitrobenzamide
SMILESCCCCC(=O)Nc1cc(OCC)c(NC(=O)c2ccccc2[N+](=O)[O-])cc1OCC
InChIInChI=1S/C22H27N3O6/c1-4-7-12-21(26)23-16-13-20(31-6-3)17(14-19(16)30-5-2)24-22(27)15-10-8-9-11-18(15)25(28)29/h8-11,13-14H,4-7,12H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyVGKIEZXDAPUADN-UHFFFAOYSA-N
XLogP4.77
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-nitro-N-(2-nitro-4,5-dipropoxyphenyl)benzamide
CID 55460788
N-(4-ethoxy-2-nitrophenyl)pentanamide
CID 4295410
N-(4,5-diethoxy-2-nitrophenyl)butanamide
CID 86912973
N-[(2-ethoxyphenyl)carbamothioyl]-2-nitrobenzamide
CID 898993
N-(4,5-diethoxy-2-nitrophenyl)-3-phenylpropanamide
CID 86912979
N-[2-(2-ethoxyethoxy)phenyl]-2-nitrobenzamide
CID 17134030
N-(4-ethoxyphenyl)-2-nitrobenzamide
CID 711444
N-[(2-ethoxyphenyl)methylideneamino]-2-nitrobenzamide
CID 676026
N-[4-[3-[butyl(methyl)amino]propanoylamino]-2,5-diethoxyphenyl]benzamide
CID 108795354
N-[2,5-diethoxy-4-[(2-nitrophenyl)sulfonylamino]phenyl]benzamide
CID 19203704
N,N'-bis(4-ethoxy-2-nitrophenyl)hexanediamide
CID 5235455
4-ethoxy-3-methoxy-N'-(2-nitrobenzoyl)benzohydrazide
CID 25441159

Frequently Asked Questions

What is the IUPAC name of N-[2,5-diethoxy-4-(pentanoylamino)phenyl]-2-nitrobenzamide?
The IUPAC name of N-[2,5-diethoxy-4-(pentanoylamino)phenyl]-2-nitrobenzamide (CID 3193321) is N-[2,5-diethoxy-4-(pentanoylamino)phenyl]-2-nitrobenzamide.
What is the SMILES notation for N-[2,5-diethoxy-4-(pentanoylamino)phenyl]-2-nitrobenzamide?
The canonical SMILES for N-[2,5-diethoxy-4-(pentanoylamino)phenyl]-2-nitrobenzamide is CCCCC(=O)Nc1cc(OCC)c(NC(=O)c2ccccc2[N+](=O)[O-])cc1OCC.
What is the InChIKey of N-[2,5-diethoxy-4-(pentanoylamino)phenyl]-2-nitrobenzamide?
The InChIKey is VGKIEZXDAPUADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6/c1-4-7-12-21(26)23-16-13-20(31-6-3)17(14-19(16)30-5-2)24-22(27)15-10-8-9-11-18(15)25(28)29/h8-11,13-14H,4-7,12H2,1-3H3,(H,23,26)(H,24,27).
What are the key properties of N-[2,5-diethoxy-4-(pentanoylamino)phenyl]-2-nitrobenzamide?
N-[2,5-diethoxy-4-(pentanoylamino)phenyl]-2-nitrobenzamide has a molecular weight of 429.47 g/mol, XLogP of 4.77, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,5-diethoxy-4-(pentanoylamino)phenyl]-2-nitrobenzamide is sourced from PubChem (CID 3193321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).