N-(2-butan-2-yl-5-methyl-2-adamantyl)prop-2-enamide

C18H29NO — CID 58186247

IUPACN-(2-butan-2-yl-5-methyl-2-adamantyl)prop-2-enamide
SMILESC=CC(=O)NC1(C(C)CC)C2CC3CC1CC(C)(C3)C2
InChIInChI=1S/C18H29NO/c1-5-12(3)18(19-16(20)6-2)14-7-13-8-15(18)11-17(4,9-13)10-14/h6,12-15H,2,5,7-11H2,1,3-4H3,(H,19,20)
InChIKeyABEFPRGBJISQBV-UHFFFAOYSA-N
MW275.44 g/mol
LogP3.92
Rot. Bonds4

About N-(2-butan-2-yl-5-methyl-2-adamantyl)prop-2-enamide

N-(2-butan-2-yl-5-methyl-2-adamantyl)prop-2-enamide (PubChem CID 58186247) has the molecular formula C18H29NO and a molecular weight of 275.44 g/mol. Its IUPAC name is N-(2-butan-2-yl-5-methyl-2-adamantyl)prop-2-enamide.

Molecular Properties

Compound NameN-(2-butan-2-yl-5-methyl-2-adamantyl)prop-2-enamide
PubChem CID58186247
Molecular FormulaC18H29NO
Molecular Weight275.44 g/mol
Exact Mass275.22
IUPAC NameN-(2-butan-2-yl-5-methyl-2-adamantyl)prop-2-enamide
SMILESC=CC(=O)NC1(C(C)CC)C2CC3CC1CC(C)(C3)C2
InChIInChI=1S/C18H29NO/c1-5-12(3)18(19-16(20)6-2)14-7-13-8-15(18)11-17(4,9-13)10-14/h6,12-15H,2,5,7-11H2,1,3-4H3,(H,19,20)
InChIKeyABEFPRGBJISQBV-UHFFFAOYSA-N
XLogP3.92
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2-ethyl-5-methyl-2-adamantyl) 2-(prop-2-enoylamino)acetate
CID 58186112
[5-methyl-2-(2-methylpropyl)-2-adamantyl] 2-(prop-2-enoylamino)acetate
CID 58186194
(5-methyl-2-propan-2-yl-2-adamantyl) prop-2-enoate
CID 58734607
[5-methyl-2-(2-methylpropyl)-2-adamantyl] 5-(prop-2-enoylamino)pentanoate
CID 58186231
(2,5-dimethyl-2-adamantyl) prop-2-enoate
CID 58844013
[2-[(2-ethyl-5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methylbutanoate
CID 59326423
N-(3-propan-2-yl-1-adamantyl)prop-2-enamide
CID 15313643
[2-[(2-butan-2-yl-2-adamantyl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(2-butan-2-yl-2-adamantyl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(2,5-dimethyl-2-adamantyl)oxy]-2-oxoethyl] prop-2-enoate;[3-[(2,5-dimethyl-2-adamantyl)oxy]-3-oxopropyl] 2-methylprop-2-enoate;[2-[(2-ethyl-5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(2-ethyl-5-methyl-2-adamantyl)oxy]-2-oxoethyl] prop-2-enoate;methane
CID 159534250
1,4,4-trimethyladamantane
CID 123338227
(2R)-2-butan-2-yl-2-methylbicyclo[2.2.1]heptane
CID 59033980
(2,5-dimethyl-2-adamantyl) (E)-2-methyl-4-(2-methylprop-2-enoyloxy)pent-3-enoate
CID 173468048
N-(1-adamantyl)-3-(prop-2-enoylamino)dodecanamide
CID 102025434

Frequently Asked Questions

What is the IUPAC name of N-(2-butan-2-yl-5-methyl-2-adamantyl)prop-2-enamide?
The IUPAC name of N-(2-butan-2-yl-5-methyl-2-adamantyl)prop-2-enamide (CID 58186247) is N-(2-butan-2-yl-5-methyl-2-adamantyl)prop-2-enamide.
What is the SMILES notation for N-(2-butan-2-yl-5-methyl-2-adamantyl)prop-2-enamide?
The canonical SMILES for N-(2-butan-2-yl-5-methyl-2-adamantyl)prop-2-enamide is C=CC(=O)NC1(C(C)CC)C2CC3CC1CC(C)(C3)C2.
What is the InChIKey of N-(2-butan-2-yl-5-methyl-2-adamantyl)prop-2-enamide?
The InChIKey is ABEFPRGBJISQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO/c1-5-12(3)18(19-16(20)6-2)14-7-13-8-15(18)11-17(4,9-13)10-14/h6,12-15H,2,5,7-11H2,1,3-4H3,(H,19,20).
What are the key properties of N-(2-butan-2-yl-5-methyl-2-adamantyl)prop-2-enamide?
N-(2-butan-2-yl-5-methyl-2-adamantyl)prop-2-enamide has a molecular weight of 275.44 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butan-2-yl-5-methyl-2-adamantyl)prop-2-enamide is sourced from PubChem (CID 58186247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).