3-[2-aminoethyl-[3-(dodecylamino)-3-oxopropyl]amino]-N-dodecylpropanamide

C32H66N4O2 — CID 46241493

IUPAC3-[2-aminoethyl-[3-(dodecylamino)-3-oxopropyl]amino]-N-dodecylpropanamide
SMILESCCCCCCCCCCCCNC(=O)CCN(CCN)CCC(=O)NCCCCCCCCCCCC
InChIInChI=1S/C32H66N4O2/c1-3-5-7-9-11-13-15-17-19-21-26-34-31(37)23-28-36(30-25-33)29-24-32(38)35-27-22-20-18-16-14-12-10-8-6-4-2/h3-30,33H2,1-2H3,(H,34,37)(H,35,38)
InChIKeyPWUPSCDOGUBFEA-UHFFFAOYSA-N
MW538.91 g/mol
LogP7.10
Rot. Bonds30

About 3-[2-aminoethyl-[3-(dodecylamino)-3-oxopropyl]amino]-N-dodecylpropanamide

3-[2-aminoethyl-[3-(dodecylamino)-3-oxopropyl]amino]-N-dodecylpropanamide (PubChem CID 46241493) has the molecular formula C32H66N4O2 and a molecular weight of 538.91 g/mol. Its IUPAC name is 3-[2-aminoethyl-[3-(dodecylamino)-3-oxopropyl]amino]-N-dodecylpropanamide.

Molecular Properties

Compound Name3-[2-aminoethyl-[3-(dodecylamino)-3-oxopropyl]amino]-N-dodecylpropanamide
PubChem CID46241493
Molecular FormulaC32H66N4O2
Molecular Weight538.91 g/mol
Exact Mass538.52
IUPAC Name3-[2-aminoethyl-[3-(dodecylamino)-3-oxopropyl]amino]-N-dodecylpropanamide
SMILESCCCCCCCCCCCCNC(=O)CCN(CCN)CCC(=O)NCCCCCCCCCCCC
InChIInChI=1S/C32H66N4O2/c1-3-5-7-9-11-13-15-17-19-21-26-34-31(37)23-28-36(30-25-33)29-24-32(38)35-27-22-20-18-16-14-12-10-8-6-4-2/h3-30,33H2,1-2H3,(H,34,37)(H,35,38)
InChIKeyPWUPSCDOGUBFEA-UHFFFAOYSA-N
XLogP7.10
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.91
LogP ≤ 57.10
H-Bond Donors ≤ 53
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 3-[2-aminoethyl-[3-(dodecylamino)-3-oxopropyl]amino]-N-dodecylpropanamide?
The IUPAC name of 3-[2-aminoethyl-[3-(dodecylamino)-3-oxopropyl]amino]-N-dodecylpropanamide (CID 46241493) is 3-[2-aminoethyl-[3-(dodecylamino)-3-oxopropyl]amino]-N-dodecylpropanamide.
What is the SMILES notation for 3-[2-aminoethyl-[3-(dodecylamino)-3-oxopropyl]amino]-N-dodecylpropanamide?
The canonical SMILES for 3-[2-aminoethyl-[3-(dodecylamino)-3-oxopropyl]amino]-N-dodecylpropanamide is CCCCCCCCCCCCNC(=O)CCN(CCN)CCC(=O)NCCCCCCCCCCCC.
What is the InChIKey of 3-[2-aminoethyl-[3-(dodecylamino)-3-oxopropyl]amino]-N-dodecylpropanamide?
The InChIKey is PWUPSCDOGUBFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H66N4O2/c1-3-5-7-9-11-13-15-17-19-21-26-34-31(37)23-28-36(30-25-33)29-24-32(38)35-27-22-20-18-16-14-12-10-8-6-4-2/h3-30,33H2,1-2H3,(H,34,37)(H,35,38).
What are the key properties of 3-[2-aminoethyl-[3-(dodecylamino)-3-oxopropyl]amino]-N-dodecylpropanamide?
3-[2-aminoethyl-[3-(dodecylamino)-3-oxopropyl]amino]-N-dodecylpropanamide has a molecular weight of 538.91 g/mol, XLogP of 7.10, 30 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-aminoethyl-[3-(dodecylamino)-3-oxopropyl]amino]-N-dodecylpropanamide is sourced from PubChem (CID 46241493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).