N-ethyl-N-[[4-[(5S,7R,8R)-3-methylidene-8-prop-1-en-2-yl-2-oxaspiro[4.5]decan-7-yl]phenyl]methyl]ethanamine

C24H35NO — CID 170038916

IUPACN-ethyl-N-[[4-[(5S,7R,8R)-3-methylidene-8-prop-1-en-2-yl-2-oxaspiro[4.5]decan-7-yl]phenyl]methyl]ethanamine
SMILESC=C1C[C@@]2(CC[C@@H](C(=C)C)[C@H](c3ccc(CN(CC)CC)cc3)C2)CO1
InChIInChI=1S/C24H35NO/c1-6-25(7-2)16-20-8-10-21(11-9-20)23-15-24(14-19(5)26-17-24)13-12-22(23)18(3)4/h8-11,22-23H,3,5-7,12-17H2,1-2,4H3/t22-,23-,24+/m0/s1
InChIKeyQJTABDKAOKWZMO-KMDXXIMOSA-N
MW353.55 g/mol
LogP5.91
Rot. Bonds6

About N-ethyl-N-[[4-[(5S,7R,8R)-3-methylidene-8-prop-1-en-2-yl-2-oxaspiro[4.5]decan-7-yl]phenyl]methyl]ethanamine

N-ethyl-N-[[4-[(5S,7R,8R)-3-methylidene-8-prop-1-en-2-yl-2-oxaspiro[4.5]decan-7-yl]phenyl]methyl]ethanamine (PubChem CID 170038916) has the molecular formula C24H35NO and a molecular weight of 353.55 g/mol. Its IUPAC name is N-ethyl-N-[[4-[(5S,7R,8R)-3-methylidene-8-prop-1-en-2-yl-2-oxaspiro[4.5]decan-7-yl]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-N-[[4-[(5S,7R,8R)-3-methylidene-8-prop-1-en-2-yl-2-oxaspiro[4.5]decan-7-yl]phenyl]methyl]ethanamine
PubChem CID170038916
Molecular FormulaC24H35NO
Molecular Weight353.55 g/mol
Exact Mass353.27
IUPAC NameN-ethyl-N-[[4-[(5S,7R,8R)-3-methylidene-8-prop-1-en-2-yl-2-oxaspiro[4.5]decan-7-yl]phenyl]methyl]ethanamine
SMILESC=C1C[C@@]2(CC[C@@H](C(=C)C)[C@H](c3ccc(CN(CC)CC)cc3)C2)CO1
InChIInChI=1S/C24H35NO/c1-6-25(7-2)16-20-8-10-21(11-9-20)23-15-24(14-19(5)26-17-24)13-12-22(23)18(3)4/h8-11,22-23H,3,5-7,12-17H2,1-2,4H3/t22-,23-,24+/m0/s1
InChIKeyQJTABDKAOKWZMO-KMDXXIMOSA-N
XLogP5.91
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.55
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-ethyl-N-[[4-[(5S,7R,8R)-3-methylidene-8-prop-1-en-2-yl-2-oxaspiro[4.5]decan-7-yl]phenyl]methyl]ethanamine with MolForge

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Related Compounds

9-(4-Tert-butylbenzyl)-1-oxa-9-azaspiro[5.5]undecane
CID 145986549
Ammonium, benzyldimethyl(2-(2-(6,6-dimethyl-2-norpinyl)ethoxy)ethyl)-, bromide
CID 37238
Ammonium, benzyldiethyl(2-(2-(6,6-dimethyl-2-norpinyl)ethoxy)ethyl)-, bromide
CID 37242
9-(4-Tert-butylbenzyl)-4-fluoro-1-oxa-9-azaspiro[5.5]undecane
CID 171919199
(1R,2S,4R)-N-benzyl-4-(2-ethoxyprop-2-enyl)-N-methyl-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-amine
CID 68013027
N-ethyl-2,2,2-trifluoro-N-[[4-[2-(1-methoxyethenyl)-3-methylbut-3-enyl]-3-methylphenyl]methyl]ethanamine
CID 130319661
(3S)-1-benzyl-3-(ethoxymethyl)-3-[2-(4-fluorophenyl)ethyl]pyrrolidine
CID 172512405
(3R)-1-benzyl-3-(ethoxymethyl)-3-[2-(4-fluorophenyl)ethyl]pyrrolidine
CID 172512417
9-(4-tert-Butylbenzyl)-4-methyl-1-oxa-9-azaspiro[5.5]-undecane
CID 171919198
9-(4-Tert-butylbenzyl)-4-phenyl-1-oxa-9-azaspiro[5.5]undecane
CID 171919235
9-(4-tert-Butylbenzyl)-4-(4-methylbenzyl)-1-oxa-9-aza-spiro[5.5]undecane
CID 171919252
Benzyl-[2-[2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethoxy]ethyl]-dimethylazanium
CID 37239

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[4-[(5S,7R,8R)-3-methylidene-8-prop-1-en-2-yl-2-oxaspiro[4.5]decan-7-yl]phenyl]methyl]ethanamine?
The IUPAC name of N-ethyl-N-[[4-[(5S,7R,8R)-3-methylidene-8-prop-1-en-2-yl-2-oxaspiro[4.5]decan-7-yl]phenyl]methyl]ethanamine (CID 170038916) is N-ethyl-N-[[4-[(5S,7R,8R)-3-methylidene-8-prop-1-en-2-yl-2-oxaspiro[4.5]decan-7-yl]phenyl]methyl]ethanamine.
What is the SMILES notation for N-ethyl-N-[[4-[(5S,7R,8R)-3-methylidene-8-prop-1-en-2-yl-2-oxaspiro[4.5]decan-7-yl]phenyl]methyl]ethanamine?
The canonical SMILES for N-ethyl-N-[[4-[(5S,7R,8R)-3-methylidene-8-prop-1-en-2-yl-2-oxaspiro[4.5]decan-7-yl]phenyl]methyl]ethanamine is C=C1C[C@@]2(CC[C@@H](C(=C)C)[C@H](c3ccc(CN(CC)CC)cc3)C2)CO1.
What is the InChIKey of N-ethyl-N-[[4-[(5S,7R,8R)-3-methylidene-8-prop-1-en-2-yl-2-oxaspiro[4.5]decan-7-yl]phenyl]methyl]ethanamine?
The InChIKey is QJTABDKAOKWZMO-KMDXXIMOSA-N. The full InChI is InChI=1S/C24H35NO/c1-6-25(7-2)16-20-8-10-21(11-9-20)23-15-24(14-19(5)26-17-24)13-12-22(23)18(3)4/h8-11,22-23H,3,5-7,12-17H2,1-2,4H3/t22-,23-,24+/m0/s1.
What are the key properties of N-ethyl-N-[[4-[(5S,7R,8R)-3-methylidene-8-prop-1-en-2-yl-2-oxaspiro[4.5]decan-7-yl]phenyl]methyl]ethanamine?
N-ethyl-N-[[4-[(5S,7R,8R)-3-methylidene-8-prop-1-en-2-yl-2-oxaspiro[4.5]decan-7-yl]phenyl]methyl]ethanamine has a molecular weight of 353.55 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[4-[(5S,7R,8R)-3-methylidene-8-prop-1-en-2-yl-2-oxaspiro[4.5]decan-7-yl]phenyl]methyl]ethanamine is sourced from PubChem (CID 170038916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).