N-dodecyl-3-[2-[[3-(dodecylamino)-3-oxopropyl]-methylamino]ethylamino]propanamide

C33H68N4O2 — CID 46241705

IUPACN-dodecyl-3-[2-[[3-(dodecylamino)-3-oxopropyl]-methylamino]ethylamino]propanamide
SMILESCCCCCCCCCCCCNC(=O)CCNCCN(C)CCC(=O)NCCCCCCCCCCCC
InChIInChI=1S/C33H68N4O2/c1-4-6-8-10-12-14-16-18-20-22-26-35-32(38)24-28-34-29-31-37(3)30-25-33(39)36-27-23-21-19-17-15-13-11-9-7-5-2/h34H,4-31H2,1-3H3,(H,35,38)(H,36,39)
InChIKeyVJEDWCALJCOKTB-UHFFFAOYSA-N
MW552.93 g/mol
LogP7.36
Rot. Bonds31

About N-dodecyl-3-[2-[[3-(dodecylamino)-3-oxopropyl]-methylamino]ethylamino]propanamide

N-dodecyl-3-[2-[[3-(dodecylamino)-3-oxopropyl]-methylamino]ethylamino]propanamide (PubChem CID 46241705) has the molecular formula C33H68N4O2 and a molecular weight of 552.93 g/mol. Its IUPAC name is N-dodecyl-3-[2-[[3-(dodecylamino)-3-oxopropyl]-methylamino]ethylamino]propanamide.

Molecular Properties

Compound NameN-dodecyl-3-[2-[[3-(dodecylamino)-3-oxopropyl]-methylamino]ethylamino]propanamide
PubChem CID46241705
Molecular FormulaC33H68N4O2
Molecular Weight552.93 g/mol
Exact Mass552.53
IUPAC NameN-dodecyl-3-[2-[[3-(dodecylamino)-3-oxopropyl]-methylamino]ethylamino]propanamide
SMILESCCCCCCCCCCCCNC(=O)CCNCCN(C)CCC(=O)NCCCCCCCCCCCC
InChIInChI=1S/C33H68N4O2/c1-4-6-8-10-12-14-16-18-20-22-26-35-32(38)24-28-34-29-31-37(3)30-25-33(39)36-27-23-21-19-17-15-13-11-9-7-5-2/h34H,4-31H2,1-3H3,(H,35,38)(H,36,39)
InChIKeyVJEDWCALJCOKTB-UHFFFAOYSA-N
XLogP7.36
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.93
LogP ≤ 57.36
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 N-dodecyl-3-[2-[[3-(dodecylamino)-3-oxopropyl]-methylamino]ethylamino]propanamide?
The IUPAC name of N-dodecyl-3-[2-[[3-(dodecylamino)-3-oxopropyl]-methylamino]ethylamino]propanamide (CID 46241705) is N-dodecyl-3-[2-[[3-(dodecylamino)-3-oxopropyl]-methylamino]ethylamino]propanamide.
What is the SMILES notation for N-dodecyl-3-[2-[[3-(dodecylamino)-3-oxopropyl]-methylamino]ethylamino]propanamide?
The canonical SMILES for N-dodecyl-3-[2-[[3-(dodecylamino)-3-oxopropyl]-methylamino]ethylamino]propanamide is CCCCCCCCCCCCNC(=O)CCNCCN(C)CCC(=O)NCCCCCCCCCCCC.
What is the InChIKey of N-dodecyl-3-[2-[[3-(dodecylamino)-3-oxopropyl]-methylamino]ethylamino]propanamide?
The InChIKey is VJEDWCALJCOKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H68N4O2/c1-4-6-8-10-12-14-16-18-20-22-26-35-32(38)24-28-34-29-31-37(3)30-25-33(39)36-27-23-21-19-17-15-13-11-9-7-5-2/h34H,4-31H2,1-3H3,(H,35,38)(H,36,39).
What are the key properties of N-dodecyl-3-[2-[[3-(dodecylamino)-3-oxopropyl]-methylamino]ethylamino]propanamide?
N-dodecyl-3-[2-[[3-(dodecylamino)-3-oxopropyl]-methylamino]ethylamino]propanamide has a molecular weight of 552.93 g/mol, XLogP of 7.36, 31 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-dodecyl-3-[2-[[3-(dodecylamino)-3-oxopropyl]-methylamino]ethylamino]propanamide is sourced from PubChem (CID 46241705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).