3-[methyl-[3-[3-(tridecan-2-ylamino)but-3-enylamino]propyl]amino]-N-tridecan-2-ylpropanamide

C37H76N4O — CID 88673556

IUPAC3-[methyl-[3-[3-(tridecan-2-ylamino)but-3-enylamino]propyl]amino]-N-tridecan-2-ylpropanamide
SMILESC=C(CCNCCCN(C)CCC(=O)NC(C)CCCCCCCCCCC)NC(C)CCCCCCCCCCC
InChIInChI=1S/C37H76N4O/c1-7-9-11-13-15-17-19-21-23-26-34(3)39-36(5)28-31-38-30-25-32-41(6)33-29-37(42)40-35(4)27-24-22-20-18-16-14-12-10-8-2/h34-35,38-39H,5,7-33H2,1-4,6H3,(H,40,42)
InChIKeyIIHIJUHICPQTPB-UHFFFAOYSA-N
MW593.04 g/mol
LogP9.52
Rot. Bonds33

About 3-[methyl-[3-[3-(tridecan-2-ylamino)but-3-enylamino]propyl]amino]-N-tridecan-2-ylpropanamide

3-[methyl-[3-[3-(tridecan-2-ylamino)but-3-enylamino]propyl]amino]-N-tridecan-2-ylpropanamide (PubChem CID 88673556) has the molecular formula C37H76N4O and a molecular weight of 593.04 g/mol. Its IUPAC name is 3-[methyl-[3-[3-(tridecan-2-ylamino)but-3-enylamino]propyl]amino]-N-tridecan-2-ylpropanamide.

Molecular Properties

Compound Name3-[methyl-[3-[3-(tridecan-2-ylamino)but-3-enylamino]propyl]amino]-N-tridecan-2-ylpropanamide
PubChem CID88673556
Molecular FormulaC37H76N4O
Molecular Weight593.04 g/mol
Exact Mass592.60
IUPAC Name3-[methyl-[3-[3-(tridecan-2-ylamino)but-3-enylamino]propyl]amino]-N-tridecan-2-ylpropanamide
SMILESC=C(CCNCCCN(C)CCC(=O)NC(C)CCCCCCCCCCC)NC(C)CCCCCCCCCCC
InChIInChI=1S/C37H76N4O/c1-7-9-11-13-15-17-19-21-23-26-34(3)39-36(5)28-31-38-30-25-32-41(6)33-29-37(42)40-35(4)27-24-22-20-18-16-14-12-10-8-2/h34-35,38-39H,5,7-33H2,1-4,6H3,(H,40,42)
InChIKeyIIHIJUHICPQTPB-UHFFFAOYSA-N
XLogP9.52
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.04
LogP ≤ 59.52
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-[methyl-[3-[3-(tridecan-2-ylamino)but-3-enylamino]propyl]amino]-N-tridecan-2-ylpropanamide?
The IUPAC name of 3-[methyl-[3-[3-(tridecan-2-ylamino)but-3-enylamino]propyl]amino]-N-tridecan-2-ylpropanamide (CID 88673556) is 3-[methyl-[3-[3-(tridecan-2-ylamino)but-3-enylamino]propyl]amino]-N-tridecan-2-ylpropanamide.
What is the SMILES notation for 3-[methyl-[3-[3-(tridecan-2-ylamino)but-3-enylamino]propyl]amino]-N-tridecan-2-ylpropanamide?
The canonical SMILES for 3-[methyl-[3-[3-(tridecan-2-ylamino)but-3-enylamino]propyl]amino]-N-tridecan-2-ylpropanamide is C=C(CCNCCCN(C)CCC(=O)NC(C)CCCCCCCCCCC)NC(C)CCCCCCCCCCC.
What is the InChIKey of 3-[methyl-[3-[3-(tridecan-2-ylamino)but-3-enylamino]propyl]amino]-N-tridecan-2-ylpropanamide?
The InChIKey is IIHIJUHICPQTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H76N4O/c1-7-9-11-13-15-17-19-21-23-26-34(3)39-36(5)28-31-38-30-25-32-41(6)33-29-37(42)40-35(4)27-24-22-20-18-16-14-12-10-8-2/h34-35,38-39H,5,7-33H2,1-4,6H3,(H,40,42).
What are the key properties of 3-[methyl-[3-[3-(tridecan-2-ylamino)but-3-enylamino]propyl]amino]-N-tridecan-2-ylpropanamide?
3-[methyl-[3-[3-(tridecan-2-ylamino)but-3-enylamino]propyl]amino]-N-tridecan-2-ylpropanamide has a molecular weight of 593.04 g/mol, XLogP of 9.52, 33 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[3-[3-(tridecan-2-ylamino)but-3-enylamino]propyl]amino]-N-tridecan-2-ylpropanamide is sourced from PubChem (CID 88673556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).