N-[2-(octadecylamino)ethyl]prop-2-enamide;hydrobromide

C23H47BrN2O — CID 175049949

IUPACN-[2-(octadecylamino)ethyl]prop-2-enamide;hydrobromide
SMILESBr.C=CC(=O)NCCNCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C23H46N2O.BrH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-21-22-25-23(26)4-2;/h4,24H,2-3,5-22H2,1H3,(H,25,26);1H
InChIKeyNWLDVKNRRIBHCJ-UHFFFAOYSA-N
MW447.55 g/mol
LogP6.72
Rot. Bonds21

About N-[2-(octadecylamino)ethyl]prop-2-enamide;hydrobromide

N-[2-(octadecylamino)ethyl]prop-2-enamide;hydrobromide (PubChem CID 175049949) has the molecular formula C23H47BrN2O and a molecular weight of 447.55 g/mol. Its IUPAC name is N-[2-(octadecylamino)ethyl]prop-2-enamide;hydrobromide.

Molecular Properties

Compound NameN-[2-(octadecylamino)ethyl]prop-2-enamide;hydrobromide
PubChem CID175049949
Molecular FormulaC23H47BrN2O
Molecular Weight447.55 g/mol
Exact Mass446.29
IUPAC NameN-[2-(octadecylamino)ethyl]prop-2-enamide;hydrobromide
SMILESBr.C=CC(=O)NCCNCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C23H46N2O.BrH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-21-22-25-23(26)4-2;/h4,24H,2-3,5-22H2,1H3,(H,25,26);1H
InChIKeyNWLDVKNRRIBHCJ-UHFFFAOYSA-N
XLogP6.72
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.55
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-(hexylamino)propyl]prop-2-enamide
CID 87503959
N-heptadecylprop-2-enamide
CID 20727742
N-[4-(propylamino)butyl]prop-2-enamide
CID 87503940
carbonic acid;N-hexylprop-2-enamide
CID 22445987
N-butylbutan-1-amine;N-propylprop-2-enamide
CID 22596638
N-[(Z)-nonadec-10-enyl]prop-2-enamide
CID 87771405
N-butylprop-2-enamide;hydrofluoride
CID 174533496
N-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide
CID 159527537
N-butylprop-2-enamide;N-ethylethanamine
CID 22596658
methyl-[2-(prop-2-enoylamino)ethyl]-[3-[2-(prop-2-enoylamino)ethylamino]propyl]-propylazanium
CID 123889341
N-[3-(dioctylamino)propyl]prop-2-enamide
CID 54306964
N-[4-(prop-2-enoylamino)butyl]prop-2-enamide
CID 11542941

Frequently Asked Questions

What is the IUPAC name of N-[2-(octadecylamino)ethyl]prop-2-enamide;hydrobromide?
The IUPAC name of N-[2-(octadecylamino)ethyl]prop-2-enamide;hydrobromide (CID 175049949) is N-[2-(octadecylamino)ethyl]prop-2-enamide;hydrobromide.
What is the SMILES notation for N-[2-(octadecylamino)ethyl]prop-2-enamide;hydrobromide?
The canonical SMILES for N-[2-(octadecylamino)ethyl]prop-2-enamide;hydrobromide is Br.C=CC(=O)NCCNCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[2-(octadecylamino)ethyl]prop-2-enamide;hydrobromide?
The InChIKey is NWLDVKNRRIBHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46N2O.BrH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-21-22-25-23(26)4-2;/h4,24H,2-3,5-22H2,1H3,(H,25,26);1H.
What are the key properties of N-[2-(octadecylamino)ethyl]prop-2-enamide;hydrobromide?
N-[2-(octadecylamino)ethyl]prop-2-enamide;hydrobromide has a molecular weight of 447.55 g/mol, XLogP of 6.72, 21 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(octadecylamino)ethyl]prop-2-enamide;hydrobromide is sourced from PubChem (CID 175049949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).