N,N'-diheptyl-2,3-dihydroxy-N,N'-dimethylbutanediamide

C20H40N2O4 — CID 612163

IUPACN,N'-diheptyl-2,3-dihydroxy-N,N'-dimethylbutanediamide
SMILESCCCCCCCN(C)C(=O)C(O)C(O)C(=O)N(C)CCCCCCC
InChIInChI=1S/C20H40N2O4/c1-5-7-9-11-13-15-21(3)19(25)17(23)18(24)20(26)22(4)16-14-12-10-8-6-2/h17-18,23-24H,5-16H2,1-4H3
InChIKeyBOEJXKCNKIMDCG-UHFFFAOYSA-N
MW372.55 g/mol
LogP2.57
Rot. Bonds15

About N,N'-diheptyl-2,3-dihydroxy-N,N'-dimethylbutanediamide

N,N'-diheptyl-2,3-dihydroxy-N,N'-dimethylbutanediamide (PubChem CID 612163) has the molecular formula C20H40N2O4 and a molecular weight of 372.55 g/mol. Its IUPAC name is N,N'-diheptyl-2,3-dihydroxy-N,N'-dimethylbutanediamide.

Molecular Properties

Compound NameN,N'-diheptyl-2,3-dihydroxy-N,N'-dimethylbutanediamide
PubChem CID612163
Molecular FormulaC20H40N2O4
Molecular Weight372.55 g/mol
Exact Mass372.30
IUPAC NameN,N'-diheptyl-2,3-dihydroxy-N,N'-dimethylbutanediamide
SMILESCCCCCCCN(C)C(=O)C(O)C(O)C(=O)N(C)CCCCCCC
InChIInChI=1S/C20H40N2O4/c1-5-7-9-11-13-15-21(3)19(25)17(23)18(24)20(26)22(4)16-14-12-10-8-6-2/h17-18,23-24H,5-16H2,1-4H3
InChIKeyBOEJXKCNKIMDCG-UHFFFAOYSA-N
XLogP2.57
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.55
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N'-diheptyl-2,3-dihydroxy-N,N'-dimethylbutanediamide?
The IUPAC name of N,N'-diheptyl-2,3-dihydroxy-N,N'-dimethylbutanediamide (CID 612163) is N,N'-diheptyl-2,3-dihydroxy-N,N'-dimethylbutanediamide.
What is the SMILES notation for N,N'-diheptyl-2,3-dihydroxy-N,N'-dimethylbutanediamide?
The canonical SMILES for N,N'-diheptyl-2,3-dihydroxy-N,N'-dimethylbutanediamide is CCCCCCCN(C)C(=O)C(O)C(O)C(=O)N(C)CCCCCCC.
What is the InChIKey of N,N'-diheptyl-2,3-dihydroxy-N,N'-dimethylbutanediamide?
The InChIKey is BOEJXKCNKIMDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N2O4/c1-5-7-9-11-13-15-21(3)19(25)17(23)18(24)20(26)22(4)16-14-12-10-8-6-2/h17-18,23-24H,5-16H2,1-4H3.
What are the key properties of N,N'-diheptyl-2,3-dihydroxy-N,N'-dimethylbutanediamide?
N,N'-diheptyl-2,3-dihydroxy-N,N'-dimethylbutanediamide has a molecular weight of 372.55 g/mol, XLogP of 2.57, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diheptyl-2,3-dihydroxy-N,N'-dimethylbutanediamide is sourced from PubChem (CID 612163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).