2-(1-adamantylcarbamoylamino)-N-(2-cyanoethyl)propanamide

C17H26N4O2 — CID 90885162

IUPAC2-(1-adamantylcarbamoylamino)-N-(2-cyanoethyl)propanamide
SMILESCC(NC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)NCCC#N
InChIInChI=1S/C17H26N4O2/c1-11(15(22)19-4-2-3-18)20-16(23)21-17-8-12-5-13(9-17)7-14(6-12)10-17/h11-14H,2,4-10H2,1H3,(H,19,22)(H2,20,21,23)
InChIKeyAJCFPLZZDOENDA-UHFFFAOYSA-N
MW318.42 g/mol
LogP1.67
Rot. Bonds5

About 2-(1-adamantylcarbamoylamino)-N-(2-cyanoethyl)propanamide

2-(1-adamantylcarbamoylamino)-N-(2-cyanoethyl)propanamide (PubChem CID 90885162) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 2-(1-adamantylcarbamoylamino)-N-(2-cyanoethyl)propanamide.

Molecular Properties

Compound Name2-(1-adamantylcarbamoylamino)-N-(2-cyanoethyl)propanamide
PubChem CID90885162
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name2-(1-adamantylcarbamoylamino)-N-(2-cyanoethyl)propanamide
SMILESCC(NC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)NCCC#N
InChIInChI=1S/C17H26N4O2/c1-11(15(22)19-4-2-3-18)20-16(23)21-17-8-12-5-13(9-17)7-14(6-12)10-17/h11-14H,2,4-10H2,1H3,(H,19,22)(H2,20,21,23)
InChIKeyAJCFPLZZDOENDA-UHFFFAOYSA-N
XLogP1.67
TPSA94.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylcarbamoylamino)-N-(2-cyanoethyl)propanamide?
The IUPAC name of 2-(1-adamantylcarbamoylamino)-N-(2-cyanoethyl)propanamide (CID 90885162) is 2-(1-adamantylcarbamoylamino)-N-(2-cyanoethyl)propanamide.
What is the SMILES notation for 2-(1-adamantylcarbamoylamino)-N-(2-cyanoethyl)propanamide?
The canonical SMILES for 2-(1-adamantylcarbamoylamino)-N-(2-cyanoethyl)propanamide is CC(NC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)NCCC#N.
What is the InChIKey of 2-(1-adamantylcarbamoylamino)-N-(2-cyanoethyl)propanamide?
The InChIKey is AJCFPLZZDOENDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-11(15(22)19-4-2-3-18)20-16(23)21-17-8-12-5-13(9-17)7-14(6-12)10-17/h11-14H,2,4-10H2,1H3,(H,19,22)(H2,20,21,23).
What are the key properties of 2-(1-adamantylcarbamoylamino)-N-(2-cyanoethyl)propanamide?
2-(1-adamantylcarbamoylamino)-N-(2-cyanoethyl)propanamide has a molecular weight of 318.42 g/mol, XLogP of 1.67, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylcarbamoylamino)-N-(2-cyanoethyl)propanamide is sourced from PubChem (CID 90885162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).