N-[5-(ethylamino)-1-(nonadec-1-en-2-ylamino)-5-oxopentan-2-yl]octadecanamide

C44H87N3O2 — CID 135127338

IUPACN-[5-(ethylamino)-1-(nonadec-1-en-2-ylamino)-5-oxopentan-2-yl]octadecanamide
SMILESC=C(CCCCCCCCCCCCCCCCC)NCC(CCC(=O)NCC)NC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H87N3O2/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(4)46-40-42(38-39-43(48)45-7-3)47-44(49)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2/h42,46H,4-40H2,1-3H3,(H,45,48)(H,47,49)
InChIKeyXIGJICSIOYPZOX-UHFFFAOYSA-N
MW690.20 g/mol
LogP13.01
Rot. Bonds40

About N-[5-(ethylamino)-1-(nonadec-1-en-2-ylamino)-5-oxopentan-2-yl]octadecanamide

N-[5-(ethylamino)-1-(nonadec-1-en-2-ylamino)-5-oxopentan-2-yl]octadecanamide (PubChem CID 135127338) has the molecular formula C44H87N3O2 and a molecular weight of 690.20 g/mol. Its IUPAC name is N-[5-(ethylamino)-1-(nonadec-1-en-2-ylamino)-5-oxopentan-2-yl]octadecanamide.

Molecular Properties

Compound NameN-[5-(ethylamino)-1-(nonadec-1-en-2-ylamino)-5-oxopentan-2-yl]octadecanamide
PubChem CID135127338
Molecular FormulaC44H87N3O2
Molecular Weight690.20 g/mol
Exact Mass689.68
IUPAC NameN-[5-(ethylamino)-1-(nonadec-1-en-2-ylamino)-5-oxopentan-2-yl]octadecanamide
SMILESC=C(CCCCCCCCCCCCCCCCC)NCC(CCC(=O)NCC)NC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H87N3O2/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(4)46-40-42(38-39-43(48)45-7-3)47-44(49)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2/h42,46H,4-40H2,1-3H3,(H,45,48)(H,47,49)
InChIKeyXIGJICSIOYPZOX-UHFFFAOYSA-N
XLogP13.01
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds40
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.20
LogP ≤ 513.01
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-[5-(ethylamino)-1-(nonadec-1-en-2-ylamino)-5-oxopentan-2-yl]octadecanamide?
The IUPAC name of N-[5-(ethylamino)-1-(nonadec-1-en-2-ylamino)-5-oxopentan-2-yl]octadecanamide (CID 135127338) is N-[5-(ethylamino)-1-(nonadec-1-en-2-ylamino)-5-oxopentan-2-yl]octadecanamide.
What is the SMILES notation for N-[5-(ethylamino)-1-(nonadec-1-en-2-ylamino)-5-oxopentan-2-yl]octadecanamide?
The canonical SMILES for N-[5-(ethylamino)-1-(nonadec-1-en-2-ylamino)-5-oxopentan-2-yl]octadecanamide is C=C(CCCCCCCCCCCCCCCCC)NCC(CCC(=O)NCC)NC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[5-(ethylamino)-1-(nonadec-1-en-2-ylamino)-5-oxopentan-2-yl]octadecanamide?
The InChIKey is XIGJICSIOYPZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H87N3O2/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(4)46-40-42(38-39-43(48)45-7-3)47-44(49)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2/h42,46H,4-40H2,1-3H3,(H,45,48)(H,47,49).
What are the key properties of N-[5-(ethylamino)-1-(nonadec-1-en-2-ylamino)-5-oxopentan-2-yl]octadecanamide?
N-[5-(ethylamino)-1-(nonadec-1-en-2-ylamino)-5-oxopentan-2-yl]octadecanamide has a molecular weight of 690.20 g/mol, XLogP of 13.01, 40 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(ethylamino)-1-(nonadec-1-en-2-ylamino)-5-oxopentan-2-yl]octadecanamide is sourced from PubChem (CID 135127338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).