(E)-1-(1-adamantyl)-3-(diethylamino)prop-2-en-1-one

C17H27NO — CID 11436932

IUPAC(E)-1-(1-adamantyl)-3-(diethylamino)prop-2-en-1-one
SMILESCCN(/C=C/C(=O)C12CC3CC(CC(C3)C1)C2)CC
InChIInChI=1S/C17H27NO/c1-3-18(4-2)6-5-16(19)17-10-13-7-14(11-17)9-15(8-13)12-17/h5-6,13-15H,3-4,7-12H2,1-2H3/b6-5+
InChIKeySQNSCBXQLPAVAC-AATRIKPKSA-N
MW261.41 g/mol
LogP3.63
Rot. Bonds5

About (E)-1-(1-adamantyl)-3-(diethylamino)prop-2-en-1-one

(E)-1-(1-adamantyl)-3-(diethylamino)prop-2-en-1-one (PubChem CID 11436932) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is (E)-1-(1-adamantyl)-3-(diethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1-adamantyl)-3-(diethylamino)prop-2-en-1-one
PubChem CID11436932
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name(E)-1-(1-adamantyl)-3-(diethylamino)prop-2-en-1-one
SMILESCCN(/C=C/C(=O)C12CC3CC(CC(C3)C1)C2)CC
InChIInChI=1S/C17H27NO/c1-3-18(4-2)6-5-16(19)17-10-13-7-14(11-17)9-15(8-13)12-17/h5-6,13-15H,3-4,7-12H2,1-2H3/b6-5+
InChIKeySQNSCBXQLPAVAC-AATRIKPKSA-N
XLogP3.63
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1-adamantyl)-2,2-dimethylbutan-1-one
CID 123820208
1-(1-adamantyl)-2-pyrrolidin-1-ium-1-ylethanone
CID 4539241
ethyl 1-[3-(1-adamantyl)-3-oxoprop-1-enyl]piperidine-4-carboxylate
CID 4775331
1-(1-adamantyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethanone dichloride
CID 44658244
3-(diethylamino)-N-ethyl-N-methylprop-2-enamide
CID 174919518
1-(1-adamantyl)-2-pyrrolidin-1-ium-1-ylethanone chloride
CID 44656009
1-(1-adamantyl)pentan-1-one
CID 526927
N-ethyl-N-prop-2-ynyladamantane-1-carboxamide
CID 78971141
1-(1-adamantyl)-2-bromoethanone;ethane
CID 91508009
N-[2-(diethylamino)propyl]adamantane-1-carboxamide
CID 112502200
(2E)-1-(1-adamantyl)-5-phenylpenta-2,4-dien-1-one
CID 20763924
(E)-1-(1-adamantyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 167771098

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-adamantyl)-3-(diethylamino)prop-2-en-1-one?
The IUPAC name of (E)-1-(1-adamantyl)-3-(diethylamino)prop-2-en-1-one (CID 11436932) is (E)-1-(1-adamantyl)-3-(diethylamino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1-adamantyl)-3-(diethylamino)prop-2-en-1-one?
The canonical SMILES for (E)-1-(1-adamantyl)-3-(diethylamino)prop-2-en-1-one is CCN(/C=C/C(=O)C12CC3CC(CC(C3)C1)C2)CC.
What is the InChIKey of (E)-1-(1-adamantyl)-3-(diethylamino)prop-2-en-1-one?
The InChIKey is SQNSCBXQLPAVAC-AATRIKPKSA-N. The full InChI is InChI=1S/C17H27NO/c1-3-18(4-2)6-5-16(19)17-10-13-7-14(11-17)9-15(8-13)12-17/h5-6,13-15H,3-4,7-12H2,1-2H3/b6-5+.
What are the key properties of (E)-1-(1-adamantyl)-3-(diethylamino)prop-2-en-1-one?
(E)-1-(1-adamantyl)-3-(diethylamino)prop-2-en-1-one has a molecular weight of 261.41 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-adamantyl)-3-(diethylamino)prop-2-en-1-one is sourced from PubChem (CID 11436932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).