N,N'-bis(4-ethoxy-2-nitrophenyl)hexanediamide

C22H26N4O8 — CID 5235455

IUPACN,N'-bis(4-ethoxy-2-nitrophenyl)hexanediamide
SMILESCCOc1ccc(NC(=O)CCCCC(=O)Nc2ccc(OCC)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C22H26N4O8/c1-3-33-15-9-11-17(19(13-15)25(29)30)23-21(27)7-5-6-8-22(28)24-18-12-10-16(34-4-2)14-20(18)26(31)32/h9-14H,3-8H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyLKHDZDLQQYWLAT-UHFFFAOYSA-N
MW474.47 g/mol
LogP4.44
Rot. Bonds13

About N,N'-bis(4-ethoxy-2-nitrophenyl)hexanediamide

N,N'-bis(4-ethoxy-2-nitrophenyl)hexanediamide (PubChem CID 5235455) has the molecular formula C22H26N4O8 and a molecular weight of 474.47 g/mol. Its IUPAC name is N,N'-bis(4-ethoxy-2-nitrophenyl)hexanediamide.

Molecular Properties

Compound NameN,N'-bis(4-ethoxy-2-nitrophenyl)hexanediamide
PubChem CID5235455
Molecular FormulaC22H26N4O8
Molecular Weight474.47 g/mol
Exact Mass474.18
IUPAC NameN,N'-bis(4-ethoxy-2-nitrophenyl)hexanediamide
SMILESCCOc1ccc(NC(=O)CCCCC(=O)Nc2ccc(OCC)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C22H26N4O8/c1-3-33-15-9-11-17(19(13-15)25(29)30)23-21(27)7-5-6-8-22(28)24-18-12-10-16(34-4-2)14-20(18)26(31)32/h9-14H,3-8H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyLKHDZDLQQYWLAT-UHFFFAOYSA-N
XLogP4.44
TPSA162.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(4-ethoxy-2-nitrophenyl)pentanamide
CID 4295410
3-chloro-N-(4-ethoxy-2-nitrophenyl)propanamide
CID 4644339
ethyl N-(4-ethoxy-2-nitrophenyl)carbamate
CID 4110254
N-(4-ethoxy-2-nitrophenyl)-2-phenoxyacetamide
CID 2876934
4-(4-ethoxy-2-nitroanilino)-4-oxobut-2-enoate
CID 7175755
N-(4-ethoxy-2-nitrophenyl)-2,2,2-trifluoroacetamide
CID 5060247
3-ethoxy-N-(4-methoxy-2-nitrophenyl)propanamide
CID 2975661
N-(4-ethoxy-2-nitrophenyl)-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19541775
2-(diethylamino)-4-(4-ethoxy-2-nitroanilino)-4-oxobutanoic acid
CID 18886251
2-(3-acetamidophenoxy)-N-(4-ethoxy-2-nitrophenyl)acetamide
CID 18870056
2-[[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl]-methylamino]propanoic acid
CID 119913604
3,4,5-triethoxy-N-(4-ethoxy-2-nitrophenyl)benzamide
CID 2862752

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(4-ethoxy-2-nitrophenyl)hexanediamide?
The IUPAC name of N,N'-bis(4-ethoxy-2-nitrophenyl)hexanediamide (CID 5235455) is N,N'-bis(4-ethoxy-2-nitrophenyl)hexanediamide.
What is the SMILES notation for N,N'-bis(4-ethoxy-2-nitrophenyl)hexanediamide?
The canonical SMILES for N,N'-bis(4-ethoxy-2-nitrophenyl)hexanediamide is CCOc1ccc(NC(=O)CCCCC(=O)Nc2ccc(OCC)cc2[N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of N,N'-bis(4-ethoxy-2-nitrophenyl)hexanediamide?
The InChIKey is LKHDZDLQQYWLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O8/c1-3-33-15-9-11-17(19(13-15)25(29)30)23-21(27)7-5-6-8-22(28)24-18-12-10-16(34-4-2)14-20(18)26(31)32/h9-14H,3-8H2,1-2H3,(H,23,27)(H,24,28).
What are the key properties of N,N'-bis(4-ethoxy-2-nitrophenyl)hexanediamide?
N,N'-bis(4-ethoxy-2-nitrophenyl)hexanediamide has a molecular weight of 474.47 g/mol, XLogP of 4.44, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(4-ethoxy-2-nitrophenyl)hexanediamide is sourced from PubChem (CID 5235455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).