N-[4-[4-[2-(dimethylamino)ethylamino]pent-4-enoyl-(7-oxoicosyl)amino]butyl]tetradecanamide

C47H92N4O3 — CID 178107819

IUPACN-[4-[4-[2-(dimethylamino)ethylamino]pent-4-enoyl-(7-oxoicosyl)amino]butyl]tetradecanamide
SMILESC=C(CCC(=O)N(CCCCCCC(=O)CCCCCCCCCCCCC)CCCCNC(=O)CCCCCCCCCCCCC)NCCN(C)C
InChIInChI=1S/C47H92N4O3/c1-6-8-10-12-14-16-18-20-22-24-28-34-45(52)35-29-26-27-32-41-51(47(54)38-37-44(3)48-40-43-50(4)5)42-33-31-39-49-46(53)36-30-25-23-21-19-17-15-13-11-9-7-2/h48H,3,6-43H2,1-2,4-5H3,(H,49,53)
InChIKeyUBHZPWNLBWKCPB-UHFFFAOYSA-N
MW761.28 g/mol
LogP12.08
Rot. Bonds43

About N-[4-[4-[2-(dimethylamino)ethylamino]pent-4-enoyl-(7-oxoicosyl)amino]butyl]tetradecanamide

N-[4-[4-[2-(dimethylamino)ethylamino]pent-4-enoyl-(7-oxoicosyl)amino]butyl]tetradecanamide (PubChem CID 178107819) has the molecular formula C47H92N4O3 and a molecular weight of 761.28 g/mol. Its IUPAC name is N-[4-[4-[2-(dimethylamino)ethylamino]pent-4-enoyl-(7-oxoicosyl)amino]butyl]tetradecanamide.

Molecular Properties

Compound NameN-[4-[4-[2-(dimethylamino)ethylamino]pent-4-enoyl-(7-oxoicosyl)amino]butyl]tetradecanamide
PubChem CID178107819
Molecular FormulaC47H92N4O3
Molecular Weight761.28 g/mol
Exact Mass760.72
IUPAC NameN-[4-[4-[2-(dimethylamino)ethylamino]pent-4-enoyl-(7-oxoicosyl)amino]butyl]tetradecanamide
SMILESC=C(CCC(=O)N(CCCCCCC(=O)CCCCCCCCCCCCC)CCCCNC(=O)CCCCCCCCCCCCC)NCCN(C)C
InChIInChI=1S/C47H92N4O3/c1-6-8-10-12-14-16-18-20-22-24-28-34-45(52)35-29-26-27-32-41-51(47(54)38-37-44(3)48-40-43-50(4)5)42-33-31-39-49-46(53)36-30-25-23-21-19-17-15-13-11-9-7-2/h48H,3,6-43H2,1-2,4-5H3,(H,49,53)
InChIKeyUBHZPWNLBWKCPB-UHFFFAOYSA-N
XLogP12.08
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds43
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.28
LogP ≤ 512.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N',N'-dioctadecyl-N-pentylhexanediamide
CID 174301276
N-[4-(dimethylamino)butyl]docosanamide
CID 87265167
6-(dimethylamino)-N-dodecylhexanamide;hydroiodide
CID 158720185
N-[4-[butanoyl(5-oxooctyl)amino]butyl]butanamide
CID 159869240
N-[2-[octanoyl-[2-(octanoylamino)ethyl]amino]ethyl]octanamide
CID 90402751
N-(8-oxotridecyl)hexanamide
CID 148531467
N-[3-(dimethylamino)propyl]nonanamide
CID 3395805
4-(dimethylamino)-N-octadecylbutanamide
CID 126689670
N-[3-(dimethylamino)propyl]octadecanamide;hydrochloride
CID 3019212
N-[3-(dimethylamino)propyl]tetradecanamide;phosphoric acid
CID 71587478
6-(octadecylcarbamoylamino)-N,N-dioctylhexanamide
CID 59961361
N-[2-[2-acetamidoethyl(hexadecanoyl)amino]ethyl]hexadecanamide
CID 3020501

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-(dimethylamino)ethylamino]pent-4-enoyl-(7-oxoicosyl)amino]butyl]tetradecanamide?
The IUPAC name of N-[4-[4-[2-(dimethylamino)ethylamino]pent-4-enoyl-(7-oxoicosyl)amino]butyl]tetradecanamide (CID 178107819) is N-[4-[4-[2-(dimethylamino)ethylamino]pent-4-enoyl-(7-oxoicosyl)amino]butyl]tetradecanamide.
What is the SMILES notation for N-[4-[4-[2-(dimethylamino)ethylamino]pent-4-enoyl-(7-oxoicosyl)amino]butyl]tetradecanamide?
The canonical SMILES for N-[4-[4-[2-(dimethylamino)ethylamino]pent-4-enoyl-(7-oxoicosyl)amino]butyl]tetradecanamide is C=C(CCC(=O)N(CCCCCCC(=O)CCCCCCCCCCCCC)CCCCNC(=O)CCCCCCCCCCCCC)NCCN(C)C.
What is the InChIKey of N-[4-[4-[2-(dimethylamino)ethylamino]pent-4-enoyl-(7-oxoicosyl)amino]butyl]tetradecanamide?
The InChIKey is UBHZPWNLBWKCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H92N4O3/c1-6-8-10-12-14-16-18-20-22-24-28-34-45(52)35-29-26-27-32-41-51(47(54)38-37-44(3)48-40-43-50(4)5)42-33-31-39-49-46(53)36-30-25-23-21-19-17-15-13-11-9-7-2/h48H,3,6-43H2,1-2,4-5H3,(H,49,53).
What are the key properties of N-[4-[4-[2-(dimethylamino)ethylamino]pent-4-enoyl-(7-oxoicosyl)amino]butyl]tetradecanamide?
N-[4-[4-[2-(dimethylamino)ethylamino]pent-4-enoyl-(7-oxoicosyl)amino]butyl]tetradecanamide has a molecular weight of 761.28 g/mol, XLogP of 12.08, 43 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-(dimethylamino)ethylamino]pent-4-enoyl-(7-oxoicosyl)amino]butyl]tetradecanamide is sourced from PubChem (CID 178107819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).