N-octyl-N'-[4-[[4-(2-oxopropanoylamino)phenyl]methyl]phenyl]oxamide

C26H33N3O4 — CID 135298855

IUPACN-octyl-N'-[4-[[4-(2-oxopropanoylamino)phenyl]methyl]phenyl]oxamide
SMILESCCCCCCCCNC(=O)C(=O)Nc1ccc(Cc2ccc(NC(=O)C(C)=O)cc2)cc1
InChIInChI=1S/C26H33N3O4/c1-3-4-5-6-7-8-17-27-25(32)26(33)29-23-15-11-21(12-16-23)18-20-9-13-22(14-10-20)28-24(31)19(2)30/h9-16H,3-8,17-18H2,1-2H3,(H,27,32)(H,28,31)(H,29,33)
InChIKeyDRXSQVKHXNTWNY-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.22
Rot. Bonds12

About N-octyl-N'-[4-[[4-(2-oxopropanoylamino)phenyl]methyl]phenyl]oxamide

N-octyl-N'-[4-[[4-(2-oxopropanoylamino)phenyl]methyl]phenyl]oxamide (PubChem CID 135298855) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is N-octyl-N'-[4-[[4-(2-oxopropanoylamino)phenyl]methyl]phenyl]oxamide.

Molecular Properties

Compound NameN-octyl-N'-[4-[[4-(2-oxopropanoylamino)phenyl]methyl]phenyl]oxamide
PubChem CID135298855
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC NameN-octyl-N'-[4-[[4-(2-oxopropanoylamino)phenyl]methyl]phenyl]oxamide
SMILESCCCCCCCCNC(=O)C(=O)Nc1ccc(Cc2ccc(NC(=O)C(C)=O)cc2)cc1
InChIInChI=1S/C26H33N3O4/c1-3-4-5-6-7-8-17-27-25(32)26(33)29-23-15-11-21(12-16-23)18-20-9-13-22(14-10-20)28-24(31)19(2)30/h9-16H,3-8,17-18H2,1-2H3,(H,27,32)(H,28,31)(H,29,33)
InChIKeyDRXSQVKHXNTWNY-UHFFFAOYSA-N
XLogP4.22
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-(4-butylphenyl)-N-pentyloxamide
CID 108502416
N'-(4-chlorophenyl)-N-nonyloxamide
CID 124542894
N'-(4-butoxyphenyl)-N-heptyloxamide
CID 17201915
N'-(4-ethoxyphenyl)-N-nonyloxamide
CID 124529979
1-octadecyl-3-[4-[[4-(octadecylamino)phenyl]methyl]phenyl]urea
CID 176858089
[4-[[4-(pentylcarbamoylamino)phenyl]methyl]phenyl]carbamic acid
CID 69144351
N-pentyl-N'-(4-propoxyphenyl)oxamide
CID 124624768
1-[4-[hexyl(methyl)amino]butyl]-3-[4-[[4-[4-[hexyl(methyl)amino]butylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139955906
N-butyl-N'-phenyloxamide
CID 2290889
N'-(3-chloro-4-methylphenyl)-N-dodecyloxamide
CID 124529536
1-[3-[heptyl(octyl)amino]propyl]-3-[4-[[4-[3-[heptyl(octyl)amino]propylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139954770
N,N'-diheptyloxamide
CID 3417538

Frequently Asked Questions

What is the IUPAC name of N-octyl-N'-[4-[[4-(2-oxopropanoylamino)phenyl]methyl]phenyl]oxamide?
The IUPAC name of N-octyl-N'-[4-[[4-(2-oxopropanoylamino)phenyl]methyl]phenyl]oxamide (CID 135298855) is N-octyl-N'-[4-[[4-(2-oxopropanoylamino)phenyl]methyl]phenyl]oxamide.
What is the SMILES notation for N-octyl-N'-[4-[[4-(2-oxopropanoylamino)phenyl]methyl]phenyl]oxamide?
The canonical SMILES for N-octyl-N'-[4-[[4-(2-oxopropanoylamino)phenyl]methyl]phenyl]oxamide is CCCCCCCCNC(=O)C(=O)Nc1ccc(Cc2ccc(NC(=O)C(C)=O)cc2)cc1.
What is the InChIKey of N-octyl-N'-[4-[[4-(2-oxopropanoylamino)phenyl]methyl]phenyl]oxamide?
The InChIKey is DRXSQVKHXNTWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-3-4-5-6-7-8-17-27-25(32)26(33)29-23-15-11-21(12-16-23)18-20-9-13-22(14-10-20)28-24(31)19(2)30/h9-16H,3-8,17-18H2,1-2H3,(H,27,32)(H,28,31)(H,29,33).
What are the key properties of N-octyl-N'-[4-[[4-(2-oxopropanoylamino)phenyl]methyl]phenyl]oxamide?
N-octyl-N'-[4-[[4-(2-oxopropanoylamino)phenyl]methyl]phenyl]oxamide has a molecular weight of 451.57 g/mol, XLogP of 4.22, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-octyl-N'-[4-[[4-(2-oxopropanoylamino)phenyl]methyl]phenyl]oxamide is sourced from PubChem (CID 135298855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).