N,N'-dibutyl-2-(2-ethylhexanoylamino)pentanediamide

C21H41N3O3 — CID 71498798

IUPACN,N'-dibutyl-2-(2-ethylhexanoylamino)pentanediamide
SMILESCCCCNC(=O)CCC(NC(=O)C(CC)CCCC)C(=O)NCCCC
InChIInChI=1S/C21H41N3O3/c1-5-9-12-17(8-4)20(26)24-18(21(27)23-16-11-7-3)13-14-19(25)22-15-10-6-2/h17-18H,5-16H2,1-4H3,(H,22,25)(H,23,27)(H,24,26)
InChIKeyOVUBDKNXJHOLMI-UHFFFAOYSA-N
MW383.58 g/mol
LogP3.30
Rot. Bonds16

About N,N'-dibutyl-2-(2-ethylhexanoylamino)pentanediamide

N,N'-dibutyl-2-(2-ethylhexanoylamino)pentanediamide (PubChem CID 71498798) has the molecular formula C21H41N3O3 and a molecular weight of 383.58 g/mol. Its IUPAC name is N,N'-dibutyl-2-(2-ethylhexanoylamino)pentanediamide.

Molecular Properties

Compound NameN,N'-dibutyl-2-(2-ethylhexanoylamino)pentanediamide
PubChem CID71498798
Molecular FormulaC21H41N3O3
Molecular Weight383.58 g/mol
Exact Mass383.31
IUPAC NameN,N'-dibutyl-2-(2-ethylhexanoylamino)pentanediamide
SMILESCCCCNC(=O)CCC(NC(=O)C(CC)CCCC)C(=O)NCCCC
InChIInChI=1S/C21H41N3O3/c1-5-9-12-17(8-4)20(26)24-18(21(27)23-16-11-7-3)13-14-19(25)22-15-10-6-2/h17-18H,5-16H2,1-4H3,(H,22,25)(H,23,27)(H,24,26)
InChIKeyOVUBDKNXJHOLMI-UHFFFAOYSA-N
XLogP3.30
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.58
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'-dibutyl-2-(2-ethylhexanoylamino)pentanediamide?
The IUPAC name of N,N'-dibutyl-2-(2-ethylhexanoylamino)pentanediamide (CID 71498798) is N,N'-dibutyl-2-(2-ethylhexanoylamino)pentanediamide.
What is the SMILES notation for N,N'-dibutyl-2-(2-ethylhexanoylamino)pentanediamide?
The canonical SMILES for N,N'-dibutyl-2-(2-ethylhexanoylamino)pentanediamide is CCCCNC(=O)CCC(NC(=O)C(CC)CCCC)C(=O)NCCCC.
What is the InChIKey of N,N'-dibutyl-2-(2-ethylhexanoylamino)pentanediamide?
The InChIKey is OVUBDKNXJHOLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N3O3/c1-5-9-12-17(8-4)20(26)24-18(21(27)23-16-11-7-3)13-14-19(25)22-15-10-6-2/h17-18H,5-16H2,1-4H3,(H,22,25)(H,23,27)(H,24,26).
What are the key properties of N,N'-dibutyl-2-(2-ethylhexanoylamino)pentanediamide?
N,N'-dibutyl-2-(2-ethylhexanoylamino)pentanediamide has a molecular weight of 383.58 g/mol, XLogP of 3.30, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dibutyl-2-(2-ethylhexanoylamino)pentanediamide is sourced from PubChem (CID 71498798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).