(dioctylamino) 2-(6-methoxynaphthalen-2-yl)acetate;methane

C30H49NO3 — CID 88782104

IUPAC(dioctylamino) 2-(6-methoxynaphthalen-2-yl)acetate;methane
SMILESC.CCCCCCCCN(CCCCCCCC)OC(=O)Cc1ccc2cc(OC)ccc2c1
InChIInChI=1S/C29H45NO3.CH4/c1-4-6-8-10-12-14-20-30(21-15-13-11-9-7-5-2)33-29(31)23-25-16-17-27-24-28(32-3)19-18-26(27)22-25;/h16-19,22,24H,4-15,20-21,23H2,1-3H3;1H4
InChIKeyBOHZAGYTHDNGLR-UHFFFAOYSA-N
MW471.73 g/mol
LogP8.51
Rot. Bonds18

About (dioctylamino) 2-(6-methoxynaphthalen-2-yl)acetate;methane

(dioctylamino) 2-(6-methoxynaphthalen-2-yl)acetate;methane (PubChem CID 88782104) has the molecular formula C30H49NO3 and a molecular weight of 471.73 g/mol. Its IUPAC name is (dioctylamino) 2-(6-methoxynaphthalen-2-yl)acetate;methane.

Molecular Properties

Compound Name(dioctylamino) 2-(6-methoxynaphthalen-2-yl)acetate;methane
PubChem CID88782104
Molecular FormulaC30H49NO3
Molecular Weight471.73 g/mol
Exact Mass471.37
IUPAC Name(dioctylamino) 2-(6-methoxynaphthalen-2-yl)acetate;methane
SMILESC.CCCCCCCCN(CCCCCCCC)OC(=O)Cc1ccc2cc(OC)ccc2c1
InChIInChI=1S/C29H45NO3.CH4/c1-4-6-8-10-12-14-20-30(21-15-13-11-9-7-5-2)33-29(31)23-25-16-17-27-24-28(32-3)19-18-26(27)22-25;/h16-19,22,24H,4-15,20-21,23H2,1-3H3;1H4
InChIKeyBOHZAGYTHDNGLR-UHFFFAOYSA-N
XLogP8.51
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.73
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(6-methoxynaphthalen-2-yl)acetate
CID 11265053
methane;1-[2-(6-methoxynaphthalen-2-yl)acetyl]oxyethyl butanoate
CID 70261477
1-(6-methoxynaphthalen-2-yl)propan-2-one;propane
CID 144625735
2-chloroethyl 2-(6-methoxynaphthalen-2-yl)acetate;methane
CID 67768971
decyl 2-[4-(4-methoxyphenyl)phenyl]acetate
CID 121329524
(7-methoxynaphthalen-2-yl) hexanoate
CID 60592520
(6-octylnaphthalen-2-yl) acetate
CID 23026286
1-(6-methoxynaphthalen-2-yl)tetradecan-1-one
CID 608289
2-[(6-methoxynaphthalen-2-yl)methyl-propylamino]acetic acid
CID 65064840
[2-(4-methoxyphenyl)acetyl] pentanoate
CID 91448797
N-hexyl-2-(4-methoxyphenyl)acetamide
CID 3649296
hexyl 2-(6-acetylnaphthalen-2-yl)acetate
CID 21412609

Frequently Asked Questions

What is the IUPAC name of (dioctylamino) 2-(6-methoxynaphthalen-2-yl)acetate;methane?
The IUPAC name of (dioctylamino) 2-(6-methoxynaphthalen-2-yl)acetate;methane (CID 88782104) is (dioctylamino) 2-(6-methoxynaphthalen-2-yl)acetate;methane.
What is the SMILES notation for (dioctylamino) 2-(6-methoxynaphthalen-2-yl)acetate;methane?
The canonical SMILES for (dioctylamino) 2-(6-methoxynaphthalen-2-yl)acetate;methane is C.CCCCCCCCN(CCCCCCCC)OC(=O)Cc1ccc2cc(OC)ccc2c1.
What is the InChIKey of (dioctylamino) 2-(6-methoxynaphthalen-2-yl)acetate;methane?
The InChIKey is BOHZAGYTHDNGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45NO3.CH4/c1-4-6-8-10-12-14-20-30(21-15-13-11-9-7-5-2)33-29(31)23-25-16-17-27-24-28(32-3)19-18-26(27)22-25;/h16-19,22,24H,4-15,20-21,23H2,1-3H3;1H4.
What are the key properties of (dioctylamino) 2-(6-methoxynaphthalen-2-yl)acetate;methane?
(dioctylamino) 2-(6-methoxynaphthalen-2-yl)acetate;methane has a molecular weight of 471.73 g/mol, XLogP of 8.51, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (dioctylamino) 2-(6-methoxynaphthalen-2-yl)acetate;methane is sourced from PubChem (CID 88782104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).