N-(1-adamantyl)-N-(2-cyanoethyl)-3-(oxolan-3-yl)propanamide

C20H30N2O2 — CID 86801348

IUPACN-(1-adamantyl)-N-(2-cyanoethyl)-3-(oxolan-3-yl)propanamide
SMILESN#CCCN(C(=O)CCC1CCOC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H30N2O2/c21-5-1-6-22(19(23)3-2-15-4-7-24-14-15)20-11-16-8-17(12-20)10-18(9-16)13-20/h15-18H,1-4,6-14H2
InChIKeyZGNWGFMWSJRBEE-UHFFFAOYSA-N
MW330.47 g/mol
LogP3.51
Rot. Bonds6

About N-(1-adamantyl)-N-(2-cyanoethyl)-3-(oxolan-3-yl)propanamide

N-(1-adamantyl)-N-(2-cyanoethyl)-3-(oxolan-3-yl)propanamide (PubChem CID 86801348) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is N-(1-adamantyl)-N-(2-cyanoethyl)-3-(oxolan-3-yl)propanamide.

Molecular Properties

Compound NameN-(1-adamantyl)-N-(2-cyanoethyl)-3-(oxolan-3-yl)propanamide
PubChem CID86801348
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC NameN-(1-adamantyl)-N-(2-cyanoethyl)-3-(oxolan-3-yl)propanamide
SMILESN#CCCN(C(=O)CCC1CCOC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H30N2O2/c21-5-1-6-22(19(23)3-2-15-4-7-24-14-15)20-11-16-8-17(12-20)10-18(9-16)13-20/h15-18H,1-4,6-14H2
InChIKeyZGNWGFMWSJRBEE-UHFFFAOYSA-N
XLogP3.51
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-N-(2-cyanoethyl)-3-(oxolan-3-yl)propanamide?
The IUPAC name of N-(1-adamantyl)-N-(2-cyanoethyl)-3-(oxolan-3-yl)propanamide (CID 86801348) is N-(1-adamantyl)-N-(2-cyanoethyl)-3-(oxolan-3-yl)propanamide.
What is the SMILES notation for N-(1-adamantyl)-N-(2-cyanoethyl)-3-(oxolan-3-yl)propanamide?
The canonical SMILES for N-(1-adamantyl)-N-(2-cyanoethyl)-3-(oxolan-3-yl)propanamide is N#CCCN(C(=O)CCC1CCOC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-N-(2-cyanoethyl)-3-(oxolan-3-yl)propanamide?
The InChIKey is ZGNWGFMWSJRBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2/c21-5-1-6-22(19(23)3-2-15-4-7-24-14-15)20-11-16-8-17(12-20)10-18(9-16)13-20/h15-18H,1-4,6-14H2.
What are the key properties of N-(1-adamantyl)-N-(2-cyanoethyl)-3-(oxolan-3-yl)propanamide?
N-(1-adamantyl)-N-(2-cyanoethyl)-3-(oxolan-3-yl)propanamide has a molecular weight of 330.47 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-N-(2-cyanoethyl)-3-(oxolan-3-yl)propanamide is sourced from PubChem (CID 86801348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).