N-(3-aminoicosan-2-yl)prop-2-enamide;hydrobromide

C23H47BrN2O — CID 175049953

IUPACN-(3-aminoicosan-2-yl)prop-2-enamide;hydrobromide
SMILESBr.C=CC(=O)NC(C)C(N)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C23H46N2O.BrH/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(24)21(3)25-23(26)5-2;/h5,21-22H,2,4,6-20,24H2,1,3H3,(H,25,26);1H
InChIKeyGTUCUPLICLCCFX-UHFFFAOYSA-N
MW447.55 g/mol
LogP6.84
Rot. Bonds19

About N-(3-aminoicosan-2-yl)prop-2-enamide;hydrobromide

N-(3-aminoicosan-2-yl)prop-2-enamide;hydrobromide (PubChem CID 175049953) has the molecular formula C23H47BrN2O and a molecular weight of 447.55 g/mol. Its IUPAC name is N-(3-aminoicosan-2-yl)prop-2-enamide;hydrobromide.

Molecular Properties

Compound NameN-(3-aminoicosan-2-yl)prop-2-enamide;hydrobromide
PubChem CID175049953
Molecular FormulaC23H47BrN2O
Molecular Weight447.55 g/mol
Exact Mass446.29
IUPAC NameN-(3-aminoicosan-2-yl)prop-2-enamide;hydrobromide
SMILESBr.C=CC(=O)NC(C)C(N)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C23H46N2O.BrH/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(24)21(3)25-23(26)5-2;/h5,21-22H,2,4,6-20,24H2,1,3H3,(H,25,26);1H
InChIKeyGTUCUPLICLCCFX-UHFFFAOYSA-N
XLogP6.84
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.55
LogP ≤ 56.84
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

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potassium N-tetradecan-2-ylprop-2-enamide
CID 150704180
N-tetradecan-3-ylprop-2-enamide
CID 54185556
9-(prop-2-enoylamino)octadecanoic acid
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7-amino-2-prop-2-enoyldodecanoic acid
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trimethyl-[3-(prop-2-enoylamino)pentadecyl]azanium
CID 141026004
2-(prop-2-enoylamino)undecane-1-sulfonic acid
CID 156701088
4-aminononadec-1-en-3-one
CID 141408197
4-aminotridec-1-en-3-one
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sodium 1-(prop-2-enoylamino)tetradecane-1-sulfonate
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Frequently Asked Questions

What is the IUPAC name of N-(3-aminoicosan-2-yl)prop-2-enamide;hydrobromide?
The IUPAC name of N-(3-aminoicosan-2-yl)prop-2-enamide;hydrobromide (CID 175049953) is N-(3-aminoicosan-2-yl)prop-2-enamide;hydrobromide.
What is the SMILES notation for N-(3-aminoicosan-2-yl)prop-2-enamide;hydrobromide?
The canonical SMILES for N-(3-aminoicosan-2-yl)prop-2-enamide;hydrobromide is Br.C=CC(=O)NC(C)C(N)CCCCCCCCCCCCCCCCC.
What is the InChIKey of N-(3-aminoicosan-2-yl)prop-2-enamide;hydrobromide?
The InChIKey is GTUCUPLICLCCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46N2O.BrH/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(24)21(3)25-23(26)5-2;/h5,21-22H,2,4,6-20,24H2,1,3H3,(H,25,26);1H.
What are the key properties of N-(3-aminoicosan-2-yl)prop-2-enamide;hydrobromide?
N-(3-aminoicosan-2-yl)prop-2-enamide;hydrobromide has a molecular weight of 447.55 g/mol, XLogP of 6.84, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminoicosan-2-yl)prop-2-enamide;hydrobromide is sourced from PubChem (CID 175049953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).