N-(1-adamantyl)-3-(prop-2-enoylamino)dodecanamide

C25H42N2O2 — CID 102025434

IUPACN-(1-adamantyl)-3-(prop-2-enoylamino)dodecanamide
SMILESC=CC(=O)NC(CCCCCCCCC)CC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H42N2O2/c1-3-5-6-7-8-9-10-11-22(26-23(28)4-2)15-24(29)27-25-16-19-12-20(17-25)14-21(13-19)18-25/h4,19-22H,2-3,5-18H2,1H3,(H,26,28)(H,27,29)
InChIKeyJIQONWDDVITINR-UHFFFAOYSA-N
MW402.62 g/mol
LogP5.27
Rot. Bonds13

About N-(1-adamantyl)-3-(prop-2-enoylamino)dodecanamide

N-(1-adamantyl)-3-(prop-2-enoylamino)dodecanamide (PubChem CID 102025434) has the molecular formula C25H42N2O2 and a molecular weight of 402.62 g/mol. Its IUPAC name is N-(1-adamantyl)-3-(prop-2-enoylamino)dodecanamide.

Molecular Properties

Compound NameN-(1-adamantyl)-3-(prop-2-enoylamino)dodecanamide
PubChem CID102025434
Molecular FormulaC25H42N2O2
Molecular Weight402.62 g/mol
Exact Mass402.32
IUPAC NameN-(1-adamantyl)-3-(prop-2-enoylamino)dodecanamide
SMILESC=CC(=O)NC(CCCCCCCCC)CC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H42N2O2/c1-3-5-6-7-8-9-10-11-22(26-23(28)4-2)15-24(29)27-25-16-19-12-20(17-25)14-21(13-19)18-25/h4,19-22H,2-3,5-18H2,1H3,(H,26,28)(H,27,29)
InChIKeyJIQONWDDVITINR-UHFFFAOYSA-N
XLogP5.27
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.62
LogP ≤ 55.27
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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N-tridecan-5-ylprop-2-enamide
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N-tetradecan-3-ylprop-2-enamide
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9-(prop-2-enoylamino)octadecanoic acid
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trimethyl-[3-(prop-2-enoylamino)pentadecyl]azanium
CID 141026004
2-(prop-2-enoylamino)undecane-1-sulfonic acid
CID 156701088
sodium 2-(prop-2-enoylamino)decane-1-sulfonate
CID 141391834
sulfane;N-tetradecan-2-ylprop-2-enamide
CID 161423391
CID 172681063
CID 172681063
1-(1-adamantyl)-3-(4-hydroxydecyl)urea
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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-3-(prop-2-enoylamino)dodecanamide?
The IUPAC name of N-(1-adamantyl)-3-(prop-2-enoylamino)dodecanamide (CID 102025434) is N-(1-adamantyl)-3-(prop-2-enoylamino)dodecanamide.
What is the SMILES notation for N-(1-adamantyl)-3-(prop-2-enoylamino)dodecanamide?
The canonical SMILES for N-(1-adamantyl)-3-(prop-2-enoylamino)dodecanamide is C=CC(=O)NC(CCCCCCCCC)CC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-3-(prop-2-enoylamino)dodecanamide?
The InChIKey is JIQONWDDVITINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N2O2/c1-3-5-6-7-8-9-10-11-22(26-23(28)4-2)15-24(29)27-25-16-19-12-20(17-25)14-21(13-19)18-25/h4,19-22H,2-3,5-18H2,1H3,(H,26,28)(H,27,29).
What are the key properties of N-(1-adamantyl)-3-(prop-2-enoylamino)dodecanamide?
N-(1-adamantyl)-3-(prop-2-enoylamino)dodecanamide has a molecular weight of 402.62 g/mol, XLogP of 5.27, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-3-(prop-2-enoylamino)dodecanamide is sourced from PubChem (CID 102025434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).