2-[6-[3-(1-adamantyl)-4-(1,2-dihydroxyethyl)phenyl]naphthalen-2-yl]-N,N'-dimethylpropanediamide

C33H38N2O4 — CID 11670939

IUPAC2-[6-[3-(1-adamantyl)-4-(1,2-dihydroxyethyl)phenyl]naphthalen-2-yl]-N,N'-dimethylpropanediamide
SMILESCNC(=O)C(C(=O)NC)c1ccc2cc(-c3ccc(C(O)CO)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1
InChIInChI=1S/C33H38N2O4/c1-34-31(38)30(32(39)35-2)26-6-5-22-12-23(3-4-24(22)13-26)25-7-8-27(29(37)18-36)28(14-25)33-15-19-9-20(16-33)11-21(10-19)17-33/h3-8,12-14,19-21,29-30,36-37H,9-11,15-18H2,1-2H3,(H,34,38)(H,35,39)
InChIKeyCNTUGJWSSPMIOO-UHFFFAOYSA-N
MW526.68 g/mol
LogP4.58
Rot. Bonds7

About 2-[6-[3-(1-adamantyl)-4-(1,2-dihydroxyethyl)phenyl]naphthalen-2-yl]-N,N'-dimethylpropanediamide

2-[6-[3-(1-adamantyl)-4-(1,2-dihydroxyethyl)phenyl]naphthalen-2-yl]-N,N'-dimethylpropanediamide (PubChem CID 11670939) has the molecular formula C33H38N2O4 and a molecular weight of 526.68 g/mol. Its IUPAC name is 2-[6-[3-(1-adamantyl)-4-(1,2-dihydroxyethyl)phenyl]naphthalen-2-yl]-N,N'-dimethylpropanediamide.

Molecular Properties

Compound Name2-[6-[3-(1-adamantyl)-4-(1,2-dihydroxyethyl)phenyl]naphthalen-2-yl]-N,N'-dimethylpropanediamide
PubChem CID11670939
Molecular FormulaC33H38N2O4
Molecular Weight526.68 g/mol
Exact Mass526.28
IUPAC Name2-[6-[3-(1-adamantyl)-4-(1,2-dihydroxyethyl)phenyl]naphthalen-2-yl]-N,N'-dimethylpropanediamide
SMILESCNC(=O)C(C(=O)NC)c1ccc2cc(-c3ccc(C(O)CO)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1
InChIInChI=1S/C33H38N2O4/c1-34-31(38)30(32(39)35-2)26-6-5-22-12-23(3-4-24(22)13-26)25-7-8-27(29(37)18-36)28(14-25)33-15-19-9-20(16-33)11-21(10-19)17-33/h3-8,12-14,19-21,29-30,36-37H,9-11,15-18H2,1-2H3,(H,34,38)(H,35,39)
InChIKeyCNTUGJWSSPMIOO-UHFFFAOYSA-N
XLogP4.58
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.68
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-(1-adamantyl)-4-(1,2-dihydroxyethyl)phenyl]naphthalen-2-yl]-N,N'-dimethylpropanediamide?
The IUPAC name of 2-[6-[3-(1-adamantyl)-4-(1,2-dihydroxyethyl)phenyl]naphthalen-2-yl]-N,N'-dimethylpropanediamide (CID 11670939) is 2-[6-[3-(1-adamantyl)-4-(1,2-dihydroxyethyl)phenyl]naphthalen-2-yl]-N,N'-dimethylpropanediamide.
What is the SMILES notation for 2-[6-[3-(1-adamantyl)-4-(1,2-dihydroxyethyl)phenyl]naphthalen-2-yl]-N,N'-dimethylpropanediamide?
The canonical SMILES for 2-[6-[3-(1-adamantyl)-4-(1,2-dihydroxyethyl)phenyl]naphthalen-2-yl]-N,N'-dimethylpropanediamide is CNC(=O)C(C(=O)NC)c1ccc2cc(-c3ccc(C(O)CO)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1.
What is the InChIKey of 2-[6-[3-(1-adamantyl)-4-(1,2-dihydroxyethyl)phenyl]naphthalen-2-yl]-N,N'-dimethylpropanediamide?
The InChIKey is CNTUGJWSSPMIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O4/c1-34-31(38)30(32(39)35-2)26-6-5-22-12-23(3-4-24(22)13-26)25-7-8-27(29(37)18-36)28(14-25)33-15-19-9-20(16-33)11-21(10-19)17-33/h3-8,12-14,19-21,29-30,36-37H,9-11,15-18H2,1-2H3,(H,34,38)(H,35,39).
What are the key properties of 2-[6-[3-(1-adamantyl)-4-(1,2-dihydroxyethyl)phenyl]naphthalen-2-yl]-N,N'-dimethylpropanediamide?
2-[6-[3-(1-adamantyl)-4-(1,2-dihydroxyethyl)phenyl]naphthalen-2-yl]-N,N'-dimethylpropanediamide has a molecular weight of 526.68 g/mol, XLogP of 4.58, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-(1-adamantyl)-4-(1,2-dihydroxyethyl)phenyl]naphthalen-2-yl]-N,N'-dimethylpropanediamide is sourced from PubChem (CID 11670939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).