pentyl 4-(1-adamantylcarbamoylamino)butanoate

C20H34N2O3 — CID 11187224

IUPACpentyl 4-(1-adamantylcarbamoylamino)butanoate
SMILESCCCCCOC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H34N2O3/c1-2-3-4-8-25-18(23)6-5-7-21-19(24)22-20-12-15-9-16(13-20)11-17(10-15)14-20/h15-17H,2-14H2,1H3,(H2,21,22,24)
InChIKeyNQJCTWSXXZBQGX-UHFFFAOYSA-N
MW350.50 g/mol
LogP3.77
Rot. Bonds9

About pentyl 4-(1-adamantylcarbamoylamino)butanoate

pentyl 4-(1-adamantylcarbamoylamino)butanoate (PubChem CID 11187224) has the molecular formula C20H34N2O3 and a molecular weight of 350.50 g/mol. Its IUPAC name is pentyl 4-(1-adamantylcarbamoylamino)butanoate.

Molecular Properties

Compound Namepentyl 4-(1-adamantylcarbamoylamino)butanoate
PubChem CID11187224
Molecular FormulaC20H34N2O3
Molecular Weight350.50 g/mol
Exact Mass350.26
IUPAC Namepentyl 4-(1-adamantylcarbamoylamino)butanoate
SMILESCCCCCOC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H34N2O3/c1-2-3-4-8-25-18(23)6-5-7-21-19(24)22-20-12-15-9-16(13-20)11-17(10-15)14-20/h15-17H,2-14H2,1H3,(H2,21,22,24)
InChIKeyNQJCTWSXXZBQGX-UHFFFAOYSA-N
XLogP3.77
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 53.77
H-Bond Donors ≤ 52
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 pentyl 4-(1-adamantylcarbamoylamino)butanoate?
The IUPAC name of pentyl 4-(1-adamantylcarbamoylamino)butanoate (CID 11187224) is pentyl 4-(1-adamantylcarbamoylamino)butanoate.
What is the SMILES notation for pentyl 4-(1-adamantylcarbamoylamino)butanoate?
The canonical SMILES for pentyl 4-(1-adamantylcarbamoylamino)butanoate is CCCCCOC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of pentyl 4-(1-adamantylcarbamoylamino)butanoate?
The InChIKey is NQJCTWSXXZBQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O3/c1-2-3-4-8-25-18(23)6-5-7-21-19(24)22-20-12-15-9-16(13-20)11-17(10-15)14-20/h15-17H,2-14H2,1H3,(H2,21,22,24).
What are the key properties of pentyl 4-(1-adamantylcarbamoylamino)butanoate?
pentyl 4-(1-adamantylcarbamoylamino)butanoate has a molecular weight of 350.50 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-(1-adamantylcarbamoylamino)butanoate is sourced from PubChem (CID 11187224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).