3-amino-N,N-bis(2-octadec-9-enoxyethyl)propanamide

C43H84N2O3 — CID 123896658

IUPAC3-amino-N,N-bis(2-octadec-9-enoxyethyl)propanamide
SMILESCCCCCCCCC=CCCCCCCCCOCCN(CCOCCCCCCCCC=CCCCCCCCC)C(=O)CCN
InChIInChI=1S/C43H84N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-47-41-37-45(43(46)35-36-44)38-42-48-40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-42,44H2,1-2H3
InChIKeyYWFHHEYKOGGRRM-UHFFFAOYSA-N
MW677.16 g/mol
LogP12.27
Rot. Bonds40

About 3-amino-N,N-bis(2-octadec-9-enoxyethyl)propanamide

3-amino-N,N-bis(2-octadec-9-enoxyethyl)propanamide (PubChem CID 123896658) has the molecular formula C43H84N2O3 and a molecular weight of 677.16 g/mol. Its IUPAC name is 3-amino-N,N-bis(2-octadec-9-enoxyethyl)propanamide.

Molecular Properties

Compound Name3-amino-N,N-bis(2-octadec-9-enoxyethyl)propanamide
PubChem CID123896658
Molecular FormulaC43H84N2O3
Molecular Weight677.16 g/mol
Exact Mass676.65
IUPAC Name3-amino-N,N-bis(2-octadec-9-enoxyethyl)propanamide
SMILESCCCCCCCCC=CCCCCCCCCOCCN(CCOCCCCCCCCC=CCCCCCCCC)C(=O)CCN
InChIInChI=1S/C43H84N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-47-41-37-45(43(46)35-36-44)38-42-48-40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-42,44H2,1-2H3
InChIKeyYWFHHEYKOGGRRM-UHFFFAOYSA-N
XLogP12.27
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds40
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.16
LogP ≤ 512.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(dimethylamino)-N,N-bis[2-[(Z)-octadec-9-enoxy]ethyl]propanamide
CID 89427345
(Z)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N-[6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-[(Z)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide
CID 101425299
2-[6-aminohexanoyl-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 88888759
N-tetradecyl-N-undecyloctadec-9-enamide
CID 173113706
2-[2-[2-[2-[2-[2-[(E)-octadec-6-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
CID 139597376
1-undec-4-enoxyundec-4-ene
CID 91358832
2-[(Z)-octadec-9-enyl]peroxy-N,N-bis[2-[(Z)-octadec-9-enyl]peroxyethyl]acetamide
CID 88714122
N,N-bis(2-ethoxyethyl)dodecanamide
CID 87526086
2-icos-11-enoxy-N-(2-icos-11-enoxyethyl)-N-methylethanamine
CID 123526792
(Z)-N-(2-aminoethyl)-N-(2-hydroxyethyl)octadec-9-enamide;tridecyl phosphate
CID 138395796
[3-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]-3-oxopropyl] 5-aminopentanoate
CID 139565762
3-(dimethylamino)propyl N-(2-hexadec-9-enoxyethyl)-N-octadeca-9,12-dienylcarbamate
CID 123192613

Frequently Asked Questions

What is the IUPAC name of 3-amino-N,N-bis(2-octadec-9-enoxyethyl)propanamide?
The IUPAC name of 3-amino-N,N-bis(2-octadec-9-enoxyethyl)propanamide (CID 123896658) is 3-amino-N,N-bis(2-octadec-9-enoxyethyl)propanamide.
What is the SMILES notation for 3-amino-N,N-bis(2-octadec-9-enoxyethyl)propanamide?
The canonical SMILES for 3-amino-N,N-bis(2-octadec-9-enoxyethyl)propanamide is CCCCCCCCC=CCCCCCCCCOCCN(CCOCCCCCCCCC=CCCCCCCCC)C(=O)CCN.
What is the InChIKey of 3-amino-N,N-bis(2-octadec-9-enoxyethyl)propanamide?
The InChIKey is YWFHHEYKOGGRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H84N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-47-41-37-45(43(46)35-36-44)38-42-48-40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-42,44H2,1-2H3.
What are the key properties of 3-amino-N,N-bis(2-octadec-9-enoxyethyl)propanamide?
3-amino-N,N-bis(2-octadec-9-enoxyethyl)propanamide has a molecular weight of 677.16 g/mol, XLogP of 12.27, 40 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N,N-bis(2-octadec-9-enoxyethyl)propanamide is sourced from PubChem (CID 123896658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).