2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid

C31H43N3O4 — CID 11466560

IUPAC2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
SMILESCCN(CC)CC(=O)Nc1c(C)cccc1C.CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3
InChIInChI=1S/C17H21NO3.C14H22N2O/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12;1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20);7-9H,5-6,10H2,1-4H3,(H,15,17)
InChIKeyLUGOEUXOWJFUKL-UHFFFAOYSA-N
MW521.70 g/mol
LogP5.97
Rot. Bonds9

About 2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid

2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid (PubChem CID 11466560) has the molecular formula C31H43N3O4 and a molecular weight of 521.70 g/mol. Its IUPAC name is 2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
PubChem CID11466560
Molecular FormulaC31H43N3O4
Molecular Weight521.70 g/mol
Exact Mass521.33
IUPAC Name2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
SMILESCCN(CC)CC(=O)Nc1c(C)cccc1C.CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3
InChIInChI=1S/C17H21NO3.C14H22N2O/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12;1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20);7-9H,5-6,10H2,1-4H3,(H,15,17)
InChIKeyLUGOEUXOWJFUKL-UHFFFAOYSA-N
XLogP5.97
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.70
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid?
The IUPAC name of 2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid (CID 11466560) is 2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid.
What is the SMILES notation for 2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid?
The canonical SMILES for 2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid is CCN(CC)CC(=O)Nc1c(C)cccc1C.CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3.
What is the InChIKey of 2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid?
The InChIKey is LUGOEUXOWJFUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3.C14H22N2O/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12;1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20);7-9H,5-6,10H2,1-4H3,(H,15,17).
What are the key properties of 2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid?
2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid has a molecular weight of 521.70 g/mol, XLogP of 5.97, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid is sourced from PubChem (CID 11466560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).