1,4-di(hexadecanoyl)-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]-1,4-diazepane-6-carboxamide

C46H87N3O6 — CID 170630613

IUPAC1,4-di(hexadecanoyl)-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]-1,4-diazepane-6-carboxamide
SMILESCCCCCCCCCCCCCCCC(=O)N1CCN(C(=O)CCCCCCCCCCCCCCC)CC(C(=O)NCCOCCOCCC(C)=O)C1
InChIInChI=1S/C46H87N3O6/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-44(51)48-34-35-49(45(52)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)41-43(40-48)46(53)47-33-37-55-39-38-54-36-32-42(3)50/h43H,4-41H2,1-3H3,(H,47,53)
InChIKeyIKMOJXZDUUKZDW-UHFFFAOYSA-N
MW778.22 g/mol
LogP10.36
Rot. Bonds38

About 1,4-di(hexadecanoyl)-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]-1,4-diazepane-6-carboxamide

1,4-di(hexadecanoyl)-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]-1,4-diazepane-6-carboxamide (PubChem CID 170630613) has the molecular formula C46H87N3O6 and a molecular weight of 778.22 g/mol. Its IUPAC name is 1,4-di(hexadecanoyl)-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name1,4-di(hexadecanoyl)-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]-1,4-diazepane-6-carboxamide
PubChem CID170630613
Molecular FormulaC46H87N3O6
Molecular Weight778.22 g/mol
Exact Mass777.66
IUPAC Name1,4-di(hexadecanoyl)-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]-1,4-diazepane-6-carboxamide
SMILESCCCCCCCCCCCCCCCC(=O)N1CCN(C(=O)CCCCCCCCCCCCCCC)CC(C(=O)NCCOCCOCCC(C)=O)C1
InChIInChI=1S/C46H87N3O6/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-44(51)48-34-35-49(45(52)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)41-43(40-48)46(53)47-33-37-55-39-38-54-36-32-42(3)50/h43H,4-41H2,1-3H3,(H,47,53)
InChIKeyIKMOJXZDUUKZDW-UHFFFAOYSA-N
XLogP10.36
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.22
LogP ≤ 510.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethyl]icosanamide
CID 171841567
2-(henicosanoylamino)-5-oxo-5-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 123912281
N-(2-aminoethyl)-1-(3-propoxypropanoyl)piperidine-3-carboxamide
CID 63252023
1-(4-octadecanoylpiperazin-1-yl)octadecan-1-one
CID 550164
N-[2-(2-pentoxyethoxy)ethyl]piperidine-1-carboxamide
CID 142462951
methyl 1-octadecanoylpiperidine-3-carboxylate
CID 108731341
N-(2-butoxyethyl)-1-ethylpiperidine-4-carboxamide
CID 176985091
4-nonoxybutan-2-one
CID 175477614
N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]hexadecanamide
CID 102228656
N-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]heptanamide
CID 170040570
1-pyrrolidin-1-ylheptadecan-1-one
CID 574649
1-decanoylpiperidine-3-carboperoxoic acid
CID 19094881

Frequently Asked Questions

What is the IUPAC name of 1,4-di(hexadecanoyl)-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]-1,4-diazepane-6-carboxamide?
The IUPAC name of 1,4-di(hexadecanoyl)-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]-1,4-diazepane-6-carboxamide (CID 170630613) is 1,4-di(hexadecanoyl)-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]-1,4-diazepane-6-carboxamide.
What is the SMILES notation for 1,4-di(hexadecanoyl)-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]-1,4-diazepane-6-carboxamide?
The canonical SMILES for 1,4-di(hexadecanoyl)-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]-1,4-diazepane-6-carboxamide is CCCCCCCCCCCCCCCC(=O)N1CCN(C(=O)CCCCCCCCCCCCCCC)CC(C(=O)NCCOCCOCCC(C)=O)C1.
What is the InChIKey of 1,4-di(hexadecanoyl)-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]-1,4-diazepane-6-carboxamide?
The InChIKey is IKMOJXZDUUKZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H87N3O6/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-44(51)48-34-35-49(45(52)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)41-43(40-48)46(53)47-33-37-55-39-38-54-36-32-42(3)50/h43H,4-41H2,1-3H3,(H,47,53).
What are the key properties of 1,4-di(hexadecanoyl)-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]-1,4-diazepane-6-carboxamide?
1,4-di(hexadecanoyl)-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]-1,4-diazepane-6-carboxamide has a molecular weight of 778.22 g/mol, XLogP of 10.36, 38 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-di(hexadecanoyl)-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 170630613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).