(E)-3-(1-adamantyl)-N-[2-(2-methylpropanoylamino)ethyl]but-2-enamide

C20H32N2O2 — CID 97435278

IUPAC(E)-3-(1-adamantyl)-N-[2-(2-methylpropanoylamino)ethyl]but-2-enamide
SMILESC/C(=C\C(=O)NCCNC(=O)C(C)C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H32N2O2/c1-13(2)19(24)22-5-4-21-18(23)6-14(3)20-10-15-7-16(11-20)9-17(8-15)12-20/h6,13,15-17H,4-5,7-12H2,1-3H3,(H,21,23)(H,22,24)/b14-6+
InChIKeyCGRFVDHUSWSORN-MKMNVTDBSA-N
MW332.49 g/mol
LogP3.04
Rot. Bonds6

About (E)-3-(1-adamantyl)-N-[2-(2-methylpropanoylamino)ethyl]but-2-enamide

(E)-3-(1-adamantyl)-N-[2-(2-methylpropanoylamino)ethyl]but-2-enamide (PubChem CID 97435278) has the molecular formula C20H32N2O2 and a molecular weight of 332.49 g/mol. Its IUPAC name is (E)-3-(1-adamantyl)-N-[2-(2-methylpropanoylamino)ethyl]but-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-adamantyl)-N-[2-(2-methylpropanoylamino)ethyl]but-2-enamide
PubChem CID97435278
Molecular FormulaC20H32N2O2
Molecular Weight332.49 g/mol
Exact Mass332.25
IUPAC Name(E)-3-(1-adamantyl)-N-[2-(2-methylpropanoylamino)ethyl]but-2-enamide
SMILESC/C(=C\C(=O)NCCNC(=O)C(C)C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H32N2O2/c1-13(2)19(24)22-5-4-21-18(23)6-14(3)20-10-15-7-16(11-20)9-17(8-15)12-20/h6,13,15-17H,4-5,7-12H2,1-3H3,(H,21,23)(H,22,24)/b14-6+
InChIKeyCGRFVDHUSWSORN-MKMNVTDBSA-N
XLogP3.04
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 53.04
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

3-(1-adamantyl)-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]but-2-enamide
CID 110209471
3-(1-adamantyl)-N-[(4-hydroxyoxan-4-yl)methyl]but-2-enamide
CID 111486196
(Z)-3-(1-adamantyl)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]but-2-enamide
CID 98786738
3-(1-adamantyl)-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]but-2-enamide
CID 103599344
N'-(2-methylpropanoyl)adamantane-1-carbohydrazide
CID 2869304
(Z)-3-(1-adamantyl)-N-(1-cyanopropan-2-yl)-N-methylbut-2-enamide
CID 56523444
(E)-3-(1-adamantyl)-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]but-2-enamide
CID 97435294
N-[2-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]ethyl]-2-methylpropanamide
CID 106658087
(Z)-3-(1-adamantyl)-N-(1-methylpyrazol-3-yl)but-2-enamide
CID 51126115
N-[(2R)-2-hydroxypropyl]adamantane-1-carboxamide
CID 7106778
1-(1-adamantyl)-2-(2-methoxyethylamino)propan-1-one chloride
CID 21235387
1-(1-adamantyl)-3-[2-(2-hydroxypropylamino)ethyl]urea
CID 104593878

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-adamantyl)-N-[2-(2-methylpropanoylamino)ethyl]but-2-enamide?
The IUPAC name of (E)-3-(1-adamantyl)-N-[2-(2-methylpropanoylamino)ethyl]but-2-enamide (CID 97435278) is (E)-3-(1-adamantyl)-N-[2-(2-methylpropanoylamino)ethyl]but-2-enamide.
What is the SMILES notation for (E)-3-(1-adamantyl)-N-[2-(2-methylpropanoylamino)ethyl]but-2-enamide?
The canonical SMILES for (E)-3-(1-adamantyl)-N-[2-(2-methylpropanoylamino)ethyl]but-2-enamide is C/C(=C\C(=O)NCCNC(=O)C(C)C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (E)-3-(1-adamantyl)-N-[2-(2-methylpropanoylamino)ethyl]but-2-enamide?
The InChIKey is CGRFVDHUSWSORN-MKMNVTDBSA-N. The full InChI is InChI=1S/C20H32N2O2/c1-13(2)19(24)22-5-4-21-18(23)6-14(3)20-10-15-7-16(11-20)9-17(8-15)12-20/h6,13,15-17H,4-5,7-12H2,1-3H3,(H,21,23)(H,22,24)/b14-6+.
What are the key properties of (E)-3-(1-adamantyl)-N-[2-(2-methylpropanoylamino)ethyl]but-2-enamide?
(E)-3-(1-adamantyl)-N-[2-(2-methylpropanoylamino)ethyl]but-2-enamide has a molecular weight of 332.49 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-adamantyl)-N-[2-(2-methylpropanoylamino)ethyl]but-2-enamide is sourced from PubChem (CID 97435278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).