5-[[2-(diethylamino)ethylamino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

C21H36N2O3 — CID 3355109

IUPAC5-[[2-(diethylamino)ethylamino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
SMILESCCN(CC)CCNCC1C(=O)OC2CC3(C)CCCC(C)C34OC4C21
InChIInChI=1S/C21H36N2O3/c1-5-23(6-2)11-10-22-13-15-17-16(25-19(15)24)12-20(4)9-7-8-14(3)21(20)18(17)26-21/h14-18,22H,5-13H2,1-4H3
InChIKeyUSZGBQNPODHPSE-UHFFFAOYSA-N
MW364.53 g/mol
LogP2.44
Rot. Bonds7

About 5-[[2-(diethylamino)ethylamino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

5-[[2-(diethylamino)ethylamino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one (PubChem CID 3355109) has the molecular formula C21H36N2O3 and a molecular weight of 364.53 g/mol. Its IUPAC name is 5-[[2-(diethylamino)ethylamino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one.

Molecular Properties

Compound Name5-[[2-(diethylamino)ethylamino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
PubChem CID3355109
Molecular FormulaC21H36N2O3
Molecular Weight364.53 g/mol
Exact Mass364.27
IUPAC Name5-[[2-(diethylamino)ethylamino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
SMILESCCN(CC)CCNCC1C(=O)OC2CC3(C)CCCC(C)C34OC4C21
InChIInChI=1S/C21H36N2O3/c1-5-23(6-2)11-10-22-13-15-17-16(25-19(15)24)12-20(4)9-7-8-14(3)21(20)18(17)26-21/h14-18,22H,5-13H2,1-4H3
InChIKeyUSZGBQNPODHPSE-UHFFFAOYSA-N
XLogP2.44
TPSA54.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1R,3S,4R,5R,8R,10R,14S)-5-[(dimethylamino)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 135397048
(1aR,1bR,4R,4aS,7R,7aS,9aR)-7,9a-dimethyl-4-((4-methylpiperazin-1-yl)methyl)octahydro-1aH-oxireno[2',3':7,8]naphtho[8a,1-b]furan-3(4H)-one
CID 16399365
(1aR,1bR,4R,4aS,7R,7aS,9aR)-4-((3,3-dimethylpiperidin-1-yl)methyl)-7,9a-dimethyloctahydro-1aH-oxireno[2',3':7,8]naphtho[8a,1-b]furan-3(4H)-one
CID 16409055
(1R,3S,4R,8R,10R,14S)-5-[(3,3-dimethylpiperidin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 155899781
2H-Benzo[f]oxireno[2,3-E]benzofuran-8(9H)-one, 9-[[[2-(dimethylamino)ethyl]amino]methyl]octahydro-2,5a-dimethyl-
CID 3732816
2H-Benzo[f]oxireno[2,3-E]benzofuran-8(9H)-one, octahydro-2,5a-dimethyl-9-[[(2-methylpropyl)amino]methyl]-
CID 3774613
2H-Benzo[f]oxireno[2,3-E]benzofuran-8(9H)-one, 9-[(hexahydro-1H-azepin-1-yl)methyl]octahydro-2,5a-dimethyl-
CID 4203792
(8,12-Dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl)methyl-ethyl-dimethylazanium
CID 3777299
(1R,3S,4R,5R,8S,10S,14R)-10,14-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 904533
(1R,3S,4R,5R,8R,10R,14R)-5-(azepan-1-ylmethyl)-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 904565
(1R,3S,4R,5R,8R,10R,14R)-10,14-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 906537
(1R,4S,5R,8S,9S,12R,14R)-8,12-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
CID 908024

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(diethylamino)ethylamino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The IUPAC name of 5-[[2-(diethylamino)ethylamino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one (CID 3355109) is 5-[[2-(diethylamino)ethylamino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one.
What is the SMILES notation for 5-[[2-(diethylamino)ethylamino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The canonical SMILES for 5-[[2-(diethylamino)ethylamino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one is CCN(CC)CCNCC1C(=O)OC2CC3(C)CCCC(C)C34OC4C21.
What is the InChIKey of 5-[[2-(diethylamino)ethylamino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The InChIKey is USZGBQNPODHPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O3/c1-5-23(6-2)11-10-22-13-15-17-16(25-19(15)24)12-20(4)9-7-8-14(3)21(20)18(17)26-21/h14-18,22H,5-13H2,1-4H3.
What are the key properties of 5-[[2-(diethylamino)ethylamino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
5-[[2-(diethylamino)ethylamino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one has a molecular weight of 364.53 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(diethylamino)ethylamino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one is sourced from PubChem (CID 3355109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).