4-N-[13-(methylamino)-6-oxotridecyl]-1-N-(6-oxoheptyl)benzene-1,4-dicarboxamide

C29H47N3O4 — CID 153153765

IUPAC4-N-[13-(methylamino)-6-oxotridecyl]-1-N-(6-oxoheptyl)benzene-1,4-dicarboxamide
SMILESCNCCCCCCCC(=O)CCCCCNC(=O)c1ccc(C(=O)NCCCCCC(C)=O)cc1
InChIInChI=1S/C29H47N3O4/c1-24(33)14-8-6-12-22-31-28(35)25-17-19-26(20-18-25)29(36)32-23-13-7-10-16-27(34)15-9-4-3-5-11-21-30-2/h17-20,30H,3-16,21-23H2,1-2H3,(H,31,35)(H,32,36)
InChIKeyWAZIYIZVFRTVQM-UHFFFAOYSA-N
MW501.71 g/mol
LogP4.99
Rot. Bonds22

About 4-N-[13-(methylamino)-6-oxotridecyl]-1-N-(6-oxoheptyl)benzene-1,4-dicarboxamide

4-N-[13-(methylamino)-6-oxotridecyl]-1-N-(6-oxoheptyl)benzene-1,4-dicarboxamide (PubChem CID 153153765) has the molecular formula C29H47N3O4 and a molecular weight of 501.71 g/mol. Its IUPAC name is 4-N-[13-(methylamino)-6-oxotridecyl]-1-N-(6-oxoheptyl)benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-[13-(methylamino)-6-oxotridecyl]-1-N-(6-oxoheptyl)benzene-1,4-dicarboxamide
PubChem CID153153765
Molecular FormulaC29H47N3O4
Molecular Weight501.71 g/mol
Exact Mass501.36
IUPAC Name4-N-[13-(methylamino)-6-oxotridecyl]-1-N-(6-oxoheptyl)benzene-1,4-dicarboxamide
SMILESCNCCCCCCCC(=O)CCCCCNC(=O)c1ccc(C(=O)NCCCCCC(C)=O)cc1
InChIInChI=1S/C29H47N3O4/c1-24(33)14-8-6-12-22-31-28(35)25-17-19-26(20-18-25)29(36)32-23-13-7-10-16-27(34)15-9-4-3-5-11-21-30-2/h17-20,30H,3-16,21-23H2,1-2H3,(H,31,35)(H,32,36)
InChIKeyWAZIYIZVFRTVQM-UHFFFAOYSA-N
XLogP4.99
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.71
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-acetyl-N-(6-oxoheptyl)benzamide
CID 59029593
4-acetyl-N-[6-(methylamino)hexyl]benzamide
CID 54472432
13-(methylamino)tridecan-2-one
CID 23382037
4-methyl-N-(4-oxopentyl)benzamide
CID 86117000
ethane;7-(methylamino)heptan-2-one
CID 176694896
N-(4-oxopentyl)benzamide
CID 10798281
4-methyl-N-[3-(methylamino)propyl]benzamide
CID 18336628
1-O-(2-methoxyethyl) 4-O-[2-[6-[[4-(6-oxoheptylcarbamoyl)benzoyl]amino]hexanoyloxy]ethyl] benzene-1,4-dicarboxylate
CID 118545646
5-[(4-acetylbenzoyl)amino]pentanoic acid
CID 119234275
methyl 7-[(4-acetylbenzoyl)amino]heptanoate
CID 163207825
methane;12-(methylamino)dodecan-2-one;propane
CID 158218512
ethane;10-(methylamino)decan-2-one;molecular hydrogen
CID 164864463

Frequently Asked Questions

What is the IUPAC name of 4-N-[13-(methylamino)-6-oxotridecyl]-1-N-(6-oxoheptyl)benzene-1,4-dicarboxamide?
The IUPAC name of 4-N-[13-(methylamino)-6-oxotridecyl]-1-N-(6-oxoheptyl)benzene-1,4-dicarboxamide (CID 153153765) is 4-N-[13-(methylamino)-6-oxotridecyl]-1-N-(6-oxoheptyl)benzene-1,4-dicarboxamide.
What is the SMILES notation for 4-N-[13-(methylamino)-6-oxotridecyl]-1-N-(6-oxoheptyl)benzene-1,4-dicarboxamide?
The canonical SMILES for 4-N-[13-(methylamino)-6-oxotridecyl]-1-N-(6-oxoheptyl)benzene-1,4-dicarboxamide is CNCCCCCCCC(=O)CCCCCNC(=O)c1ccc(C(=O)NCCCCCC(C)=O)cc1.
What is the InChIKey of 4-N-[13-(methylamino)-6-oxotridecyl]-1-N-(6-oxoheptyl)benzene-1,4-dicarboxamide?
The InChIKey is WAZIYIZVFRTVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N3O4/c1-24(33)14-8-6-12-22-31-28(35)25-17-19-26(20-18-25)29(36)32-23-13-7-10-16-27(34)15-9-4-3-5-11-21-30-2/h17-20,30H,3-16,21-23H2,1-2H3,(H,31,35)(H,32,36).
What are the key properties of 4-N-[13-(methylamino)-6-oxotridecyl]-1-N-(6-oxoheptyl)benzene-1,4-dicarboxamide?
4-N-[13-(methylamino)-6-oxotridecyl]-1-N-(6-oxoheptyl)benzene-1,4-dicarboxamide has a molecular weight of 501.71 g/mol, XLogP of 4.99, 22 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[13-(methylamino)-6-oxotridecyl]-1-N-(6-oxoheptyl)benzene-1,4-dicarboxamide is sourced from PubChem (CID 153153765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).