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

C23H40N2O3 — CID 4966738

IUPAC5-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
SMILESCC(C)N(CCNCC1C(=O)OC2CC3(C)CCCC(C)C34OC4C21)C(C)C
InChIInChI=1S/C23H40N2O3/c1-14(2)25(15(3)4)11-10-24-13-17-19-18(27-21(17)26)12-22(6)9-7-8-16(5)23(22)20(19)28-23/h14-20,24H,7-13H2,1-6H3
InChIKeyBAWYVCHOXLPQRG-UHFFFAOYSA-N
MW392.58 g/mol
LogP3.22
Rot. Bonds7

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

5-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one (PubChem CID 4966738) has the molecular formula C23H40N2O3 and a molecular weight of 392.58 g/mol. Its IUPAC name is 5-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one.

Molecular Properties

Compound Name5-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
PubChem CID4966738
Molecular FormulaC23H40N2O3
Molecular Weight392.58 g/mol
Exact Mass392.30
IUPAC Name5-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
SMILESCC(C)N(CCNCC1C(=O)OC2CC3(C)CCCC(C)C34OC4C21)C(C)C
InChIInChI=1S/C23H40N2O3/c1-14(2)25(15(3)4)11-10-24-13-17-19-18(27-21(17)26)12-22(6)9-7-8-16(5)23(22)20(19)28-23/h14-20,24H,7-13H2,1-6H3
InChIKeyBAWYVCHOXLPQRG-UHFFFAOYSA-N
XLogP3.22
TPSA54.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.58
LogP ≤ 53.22
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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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The IUPAC name of 5-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one (CID 4966738) is 5-[[2-[di(propan-2-yl)amino]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-[di(propan-2-yl)amino]ethylamino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The canonical SMILES for 5-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one is CC(C)N(CCNCC1C(=O)OC2CC3(C)CCCC(C)C34OC4C21)C(C)C.
What is the InChIKey of 5-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The InChIKey is BAWYVCHOXLPQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N2O3/c1-14(2)25(15(3)4)11-10-24-13-17-19-18(27-21(17)26)12-22(6)9-7-8-16(5)23(22)20(19)28-23/h14-20,24H,7-13H2,1-6H3.
What are the key properties of 5-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
5-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one has a molecular weight of 392.58 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one is sourced from PubChem (CID 4966738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).