N-dodecyl-3-[2-[3-(dodecylamino)-3-oxopropyl]-3-oxopyrazolidin-1-yl]propanamide

C33H64N4O3 — CID 118930171

IUPACN-dodecyl-3-[2-[3-(dodecylamino)-3-oxopropyl]-3-oxopyrazolidin-1-yl]propanamide
SMILESCCCCCCCCCCCCNC(=O)CCN1CCC(=O)N1CCC(=O)NCCCCCCCCCCCC
InChIInChI=1S/C33H64N4O3/c1-3-5-7-9-11-13-15-17-19-21-26-34-31(38)23-28-36-29-25-33(40)37(36)30-24-32(39)35-27-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3,(H,34,38)(H,35,39)
InChIKeyWQBPQTNMTVSTPZ-UHFFFAOYSA-N
MW564.90 g/mol
LogP7.29
Rot. Bonds28

About N-dodecyl-3-[2-[3-(dodecylamino)-3-oxopropyl]-3-oxopyrazolidin-1-yl]propanamide

N-dodecyl-3-[2-[3-(dodecylamino)-3-oxopropyl]-3-oxopyrazolidin-1-yl]propanamide (PubChem CID 118930171) has the molecular formula C33H64N4O3 and a molecular weight of 564.90 g/mol. Its IUPAC name is N-dodecyl-3-[2-[3-(dodecylamino)-3-oxopropyl]-3-oxopyrazolidin-1-yl]propanamide.

Molecular Properties

Compound NameN-dodecyl-3-[2-[3-(dodecylamino)-3-oxopropyl]-3-oxopyrazolidin-1-yl]propanamide
PubChem CID118930171
Molecular FormulaC33H64N4O3
Molecular Weight564.90 g/mol
Exact Mass564.50
IUPAC NameN-dodecyl-3-[2-[3-(dodecylamino)-3-oxopropyl]-3-oxopyrazolidin-1-yl]propanamide
SMILESCCCCCCCCCCCCNC(=O)CCN1CCC(=O)N1CCC(=O)NCCCCCCCCCCCC
InChIInChI=1S/C33H64N4O3/c1-3-5-7-9-11-13-15-17-19-21-26-34-31(38)23-28-36-29-25-33(40)37(36)30-24-32(39)35-27-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3,(H,34,38)(H,35,39)
InChIKeyWQBPQTNMTVSTPZ-UHFFFAOYSA-N
XLogP7.29
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.90
LogP ≤ 57.29
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-dodecyl-3-[2-[3-(dodecylamino)-3-oxopropyl]-3-oxopyrazolidin-1-yl]propanamide?
The IUPAC name of N-dodecyl-3-[2-[3-(dodecylamino)-3-oxopropyl]-3-oxopyrazolidin-1-yl]propanamide (CID 118930171) is N-dodecyl-3-[2-[3-(dodecylamino)-3-oxopropyl]-3-oxopyrazolidin-1-yl]propanamide.
What is the SMILES notation for N-dodecyl-3-[2-[3-(dodecylamino)-3-oxopropyl]-3-oxopyrazolidin-1-yl]propanamide?
The canonical SMILES for N-dodecyl-3-[2-[3-(dodecylamino)-3-oxopropyl]-3-oxopyrazolidin-1-yl]propanamide is CCCCCCCCCCCCNC(=O)CCN1CCC(=O)N1CCC(=O)NCCCCCCCCCCCC.
What is the InChIKey of N-dodecyl-3-[2-[3-(dodecylamino)-3-oxopropyl]-3-oxopyrazolidin-1-yl]propanamide?
The InChIKey is WQBPQTNMTVSTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H64N4O3/c1-3-5-7-9-11-13-15-17-19-21-26-34-31(38)23-28-36-29-25-33(40)37(36)30-24-32(39)35-27-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3,(H,34,38)(H,35,39).
What are the key properties of N-dodecyl-3-[2-[3-(dodecylamino)-3-oxopropyl]-3-oxopyrazolidin-1-yl]propanamide?
N-dodecyl-3-[2-[3-(dodecylamino)-3-oxopropyl]-3-oxopyrazolidin-1-yl]propanamide has a molecular weight of 564.90 g/mol, XLogP of 7.29, 28 rotatable bonds, 2 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]-3-oxopyrazolidin-1-yl]propanamide is sourced from PubChem (CID 118930171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).