(1S)-N,N-dibenzyl-1-[(5S,6S)-4-methoxy-1,7-dioxaspiro[4.4]non-3-en-6-yl]ethanamine

C24H29NO3 — CID 11111673

IUPAC(1S)-N,N-dibenzyl-1-[(5S,6S)-4-methoxy-1,7-dioxaspiro[4.4]non-3-en-6-yl]ethanamine
SMILESCOC1=CCO[C@]12CCO[C@H]2[C@H](C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H29NO3/c1-19(23-24(14-16-27-23)22(26-2)13-15-28-24)25(17-20-9-5-3-6-10-20)18-21-11-7-4-8-12-21/h3-13,19,23H,14-18H2,1-2H3/t19-,23-,24+/m0/s1
InChIKeyDGOTWDCGJKFYSO-WDJPJFJCSA-N
MW379.50 g/mol
LogP4.17
Rot. Bonds7

About (1S)-N,N-dibenzyl-1-[(5S,6S)-4-methoxy-1,7-dioxaspiro[4.4]non-3-en-6-yl]ethanamine

(1S)-N,N-dibenzyl-1-[(5S,6S)-4-methoxy-1,7-dioxaspiro[4.4]non-3-en-6-yl]ethanamine (PubChem CID 11111673) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is (1S)-N,N-dibenzyl-1-[(5S,6S)-4-methoxy-1,7-dioxaspiro[4.4]non-3-en-6-yl]ethanamine.

Molecular Properties

Compound Name(1S)-N,N-dibenzyl-1-[(5S,6S)-4-methoxy-1,7-dioxaspiro[4.4]non-3-en-6-yl]ethanamine
PubChem CID11111673
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Name(1S)-N,N-dibenzyl-1-[(5S,6S)-4-methoxy-1,7-dioxaspiro[4.4]non-3-en-6-yl]ethanamine
SMILESCOC1=CCO[C@]12CCO[C@H]2[C@H](C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H29NO3/c1-19(23-24(14-16-27-23)22(26-2)13-15-28-24)25(17-20-9-5-3-6-10-20)18-21-11-7-4-8-12-21/h3-13,19,23H,14-18H2,1-2H3/t19-,23-,24+/m0/s1
InChIKeyDGOTWDCGJKFYSO-WDJPJFJCSA-N
XLogP4.17
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-2-[(1S)-1-(dibenzylamino)ethyl]-3-(1-methoxypropa-1,2-dienyl)oxolan-3-ol
CID 11111672
(3S)-2-benzyl-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine
CID 11418299
[(3S,3aR,6S,6aR)-6-[benzyl(dimethyl)azaniumyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-benzyl-dimethylazanium
CID 101434309
2-benzyl-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine
CID 135072403
(1R,4S,5R,8S)-4,8-bis(dimethylbenzylammonium)-2,6-dioxabicyclo [3.3.0] octane iodide-water (1/1)
CID 139039134
(3S)-2-benzyl-3-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine
CID 102465851
N-benzyl-6-(benzyloxy)-N-methylhexahydrofuro[3,2-b]furan-3-amine
CID 118387971
(3S,4S)-N,N-dibenzyl-4-methoxyoxolan-3-amine
CID 171819016
N,N-dibenzyl-4-methoxyoxolan-3-amine
CID 172108875
N,N-dibenzyl-1-(3-methoxy-2,5-dihydrofuran-2-yl)methanamine
CID 10018212
(1S)-N,N-dibenzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-methoxy-2,5-dihydrofuran-2-yl]ethanamine
CID 10049582
(1S)-N,N-dibenzyl-1-[(2S)-3-methoxy-2,5-dihydrofuran-2-yl]-2-phenylethanamine
CID 10092351

Frequently Asked Questions

What is the IUPAC name of (1S)-N,N-dibenzyl-1-[(5S,6S)-4-methoxy-1,7-dioxaspiro[4.4]non-3-en-6-yl]ethanamine?
The IUPAC name of (1S)-N,N-dibenzyl-1-[(5S,6S)-4-methoxy-1,7-dioxaspiro[4.4]non-3-en-6-yl]ethanamine (CID 11111673) is (1S)-N,N-dibenzyl-1-[(5S,6S)-4-methoxy-1,7-dioxaspiro[4.4]non-3-en-6-yl]ethanamine.
What is the SMILES notation for (1S)-N,N-dibenzyl-1-[(5S,6S)-4-methoxy-1,7-dioxaspiro[4.4]non-3-en-6-yl]ethanamine?
The canonical SMILES for (1S)-N,N-dibenzyl-1-[(5S,6S)-4-methoxy-1,7-dioxaspiro[4.4]non-3-en-6-yl]ethanamine is COC1=CCO[C@]12CCO[C@H]2[C@H](C)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (1S)-N,N-dibenzyl-1-[(5S,6S)-4-methoxy-1,7-dioxaspiro[4.4]non-3-en-6-yl]ethanamine?
The InChIKey is DGOTWDCGJKFYSO-WDJPJFJCSA-N. The full InChI is InChI=1S/C24H29NO3/c1-19(23-24(14-16-27-23)22(26-2)13-15-28-24)25(17-20-9-5-3-6-10-20)18-21-11-7-4-8-12-21/h3-13,19,23H,14-18H2,1-2H3/t19-,23-,24+/m0/s1.
What are the key properties of (1S)-N,N-dibenzyl-1-[(5S,6S)-4-methoxy-1,7-dioxaspiro[4.4]non-3-en-6-yl]ethanamine?
(1S)-N,N-dibenzyl-1-[(5S,6S)-4-methoxy-1,7-dioxaspiro[4.4]non-3-en-6-yl]ethanamine has a molecular weight of 379.50 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N,N-dibenzyl-1-[(5S,6S)-4-methoxy-1,7-dioxaspiro[4.4]non-3-en-6-yl]ethanamine is sourced from PubChem (CID 11111673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).