2-methyl-N-[3-(octadecylamino)-3-oxopropyl]prop-2-enamide

C25H48N2O2 — CID 176871830

IUPAC2-methyl-N-[3-(octadecylamino)-3-oxopropyl]prop-2-enamide
SMILESC=C(C)C(=O)NCCC(=O)NCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C25H48N2O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-26-24(28)20-22-27-25(29)23(2)3/h2,4-22H2,1,3H3,(H,26,28)(H,27,29)
InChIKeyHHJKXWPYIXWVHP-UHFFFAOYSA-N
MW408.67 g/mol
LogP6.45
Rot. Bonds21

About 2-methyl-N-[3-(octadecylamino)-3-oxopropyl]prop-2-enamide

2-methyl-N-[3-(octadecylamino)-3-oxopropyl]prop-2-enamide (PubChem CID 176871830) has the molecular formula C25H48N2O2 and a molecular weight of 408.67 g/mol. Its IUPAC name is 2-methyl-N-[3-(octadecylamino)-3-oxopropyl]prop-2-enamide.

Molecular Properties

Compound Name2-methyl-N-[3-(octadecylamino)-3-oxopropyl]prop-2-enamide
PubChem CID176871830
Molecular FormulaC25H48N2O2
Molecular Weight408.67 g/mol
Exact Mass408.37
IUPAC Name2-methyl-N-[3-(octadecylamino)-3-oxopropyl]prop-2-enamide
SMILESC=C(C)C(=O)NCCC(=O)NCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C25H48N2O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-26-24(28)20-22-27-25(29)23(2)3/h2,4-22H2,1,3H3,(H,26,28)(H,27,29)
InChIKeyHHJKXWPYIXWVHP-UHFFFAOYSA-N
XLogP6.45
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.67
LogP ≤ 56.45
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-icosyl-2-methylprop-2-enamide
CID 22336363
N-[3-(2-methylprop-2-enoylamino)propyl]hexanamide
CID 22292211
N-tetradecylpentanamide
CID 87172595
N-[3-(2-methylprop-2-enoylamino)propyl]hexacosa-11,13-diynamide
CID 58297943
2-methyl-N-[3-(pentylamino)propyl]prop-2-enamide
CID 87504173
N-[3-(ethylamino)-3-oxopropyl]-2-methylprop-2-enamide
CID 87413297
N-[7-(pentanoylamino)heptyl]pentanamide
CID 4139658
2-methyl-N-(4-pentoxybutyl)prop-2-enamide
CID 102118160
N-[8-(heptanoylamino)octyl]heptanamide
CID 3252783
N-octadecyloctanamide
CID 5161729
N-dodecylhexanamide
CID 3362981
N,N'-dihexadecyldecanediamide
CID 17080069

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-(octadecylamino)-3-oxopropyl]prop-2-enamide?
The IUPAC name of 2-methyl-N-[3-(octadecylamino)-3-oxopropyl]prop-2-enamide (CID 176871830) is 2-methyl-N-[3-(octadecylamino)-3-oxopropyl]prop-2-enamide.
What is the SMILES notation for 2-methyl-N-[3-(octadecylamino)-3-oxopropyl]prop-2-enamide?
The canonical SMILES for 2-methyl-N-[3-(octadecylamino)-3-oxopropyl]prop-2-enamide is C=C(C)C(=O)NCCC(=O)NCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-methyl-N-[3-(octadecylamino)-3-oxopropyl]prop-2-enamide?
The InChIKey is HHJKXWPYIXWVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48N2O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-26-24(28)20-22-27-25(29)23(2)3/h2,4-22H2,1,3H3,(H,26,28)(H,27,29).
What are the key properties of 2-methyl-N-[3-(octadecylamino)-3-oxopropyl]prop-2-enamide?
2-methyl-N-[3-(octadecylamino)-3-oxopropyl]prop-2-enamide has a molecular weight of 408.67 g/mol, XLogP of 6.45, 21 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-(octadecylamino)-3-oxopropyl]prop-2-enamide is sourced from PubChem (CID 176871830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).