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

C19H32N2O3 — CID 3732816

IUPAC5-[[2-(dimethylamino)ethylamino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
SMILESCC1CCCC2(C)CC3OC(=O)C(CNCCN(C)C)C3C3OC132
InChIInChI=1S/C19H32N2O3/c1-12-6-5-7-18(2)10-14-15(16-19(12,18)24-16)13(17(22)23-14)11-20-8-9-21(3)4/h12-16,20H,5-11H2,1-4H3
InChIKeyGGYOTCZVVQRMSK-UHFFFAOYSA-N
MW336.48 g/mol
LogP1.66
Rot. Bonds5

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

5-[[2-(dimethylamino)ethylamino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one (PubChem CID 3732816) has the molecular formula C19H32N2O3 and a molecular weight of 336.48 g/mol. Its IUPAC name is 5-[[2-(dimethylamino)ethylamino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one.

Molecular Properties

Compound Name5-[[2-(dimethylamino)ethylamino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
PubChem CID3732816
Molecular FormulaC19H32N2O3
Molecular Weight336.48 g/mol
Exact Mass336.24
IUPAC Name5-[[2-(dimethylamino)ethylamino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
SMILESCC1CCCC2(C)CC3OC(=O)C(CNCCN(C)C)C3C3OC132
InChIInChI=1S/C19H32N2O3/c1-12-6-5-7-18(2)10-14-15(16-19(12,18)24-16)13(17(22)23-14)11-20-8-9-21(3)4/h12-16,20H,5-11H2,1-4H3
InChIKeyGGYOTCZVVQRMSK-UHFFFAOYSA-N
XLogP1.66
TPSA54.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 51.66
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-(diethylamino)ethyl]amino]methyl]octahydro-2,5a-dimethyl-
CID 3355109
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-(dimethylamino)ethylamino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The IUPAC name of 5-[[2-(dimethylamino)ethylamino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one (CID 3732816) is 5-[[2-(dimethylamino)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-(dimethylamino)ethylamino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The canonical SMILES for 5-[[2-(dimethylamino)ethylamino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one is CC1CCCC2(C)CC3OC(=O)C(CNCCN(C)C)C3C3OC132.
What is the InChIKey of 5-[[2-(dimethylamino)ethylamino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The InChIKey is GGYOTCZVVQRMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O3/c1-12-6-5-7-18(2)10-14-15(16-19(12,18)24-16)13(17(22)23-14)11-20-8-9-21(3)4/h12-16,20H,5-11H2,1-4H3.
What are the key properties of 5-[[2-(dimethylamino)ethylamino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
5-[[2-(dimethylamino)ethylamino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one has a molecular weight of 336.48 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(dimethylamino)ethylamino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one is sourced from PubChem (CID 3732816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).