N-[4-(3-methylbut-2-enoxy)-3-prop-2-enylphenyl]adamantane-1-carboxamide

C25H33NO2 — CID 70686938

IUPACN-[4-(3-methylbut-2-enoxy)-3-prop-2-enylphenyl]adamantane-1-carboxamide
SMILESC=CCc1cc(NC(=O)C23CC4CC(CC(C4)C2)C3)ccc1OCC=C(C)C
InChIInChI=1S/C25H33NO2/c1-4-5-21-13-22(6-7-23(21)28-9-8-17(2)3)26-24(27)25-14-18-10-19(15-25)12-20(11-18)16-25/h4,6-8,13,18-20H,1,5,9-12,14-16H2,2-3H3,(H,26,27)
InChIKeyUUEVNXIFAYOYGB-UHFFFAOYSA-N
MW379.54 g/mol
LogP5.91
Rot. Bonds7

About N-[4-(3-methylbut-2-enoxy)-3-prop-2-enylphenyl]adamantane-1-carboxamide

N-[4-(3-methylbut-2-enoxy)-3-prop-2-enylphenyl]adamantane-1-carboxamide (PubChem CID 70686938) has the molecular formula C25H33NO2 and a molecular weight of 379.54 g/mol. Its IUPAC name is N-[4-(3-methylbut-2-enoxy)-3-prop-2-enylphenyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(3-methylbut-2-enoxy)-3-prop-2-enylphenyl]adamantane-1-carboxamide
PubChem CID70686938
Molecular FormulaC25H33NO2
Molecular Weight379.54 g/mol
Exact Mass379.25
IUPAC NameN-[4-(3-methylbut-2-enoxy)-3-prop-2-enylphenyl]adamantane-1-carboxamide
SMILESC=CCc1cc(NC(=O)C23CC4CC(CC(C4)C2)C3)ccc1OCC=C(C)C
InChIInChI=1S/C25H33NO2/c1-4-5-21-13-22(6-7-23(21)28-9-8-17(2)3)26-24(27)25-14-18-10-19(15-25)12-20(11-18)16-25/h4,6-8,13,18-20H,1,5,9-12,14-16H2,2-3H3,(H,26,27)
InChIKeyUUEVNXIFAYOYGB-UHFFFAOYSA-N
XLogP5.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.54
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-methylbut-2-enoxy)-3-prop-2-enylphenyl]adamantane-1-carboxamide?
The IUPAC name of N-[4-(3-methylbut-2-enoxy)-3-prop-2-enylphenyl]adamantane-1-carboxamide (CID 70686938) is N-[4-(3-methylbut-2-enoxy)-3-prop-2-enylphenyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[4-(3-methylbut-2-enoxy)-3-prop-2-enylphenyl]adamantane-1-carboxamide?
The canonical SMILES for N-[4-(3-methylbut-2-enoxy)-3-prop-2-enylphenyl]adamantane-1-carboxamide is C=CCc1cc(NC(=O)C23CC4CC(CC(C4)C2)C3)ccc1OCC=C(C)C.
What is the InChIKey of N-[4-(3-methylbut-2-enoxy)-3-prop-2-enylphenyl]adamantane-1-carboxamide?
The InChIKey is UUEVNXIFAYOYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO2/c1-4-5-21-13-22(6-7-23(21)28-9-8-17(2)3)26-24(27)25-14-18-10-19(15-25)12-20(11-18)16-25/h4,6-8,13,18-20H,1,5,9-12,14-16H2,2-3H3,(H,26,27).
What are the key properties of N-[4-(3-methylbut-2-enoxy)-3-prop-2-enylphenyl]adamantane-1-carboxamide?
N-[4-(3-methylbut-2-enoxy)-3-prop-2-enylphenyl]adamantane-1-carboxamide has a molecular weight of 379.54 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-methylbut-2-enoxy)-3-prop-2-enylphenyl]adamantane-1-carboxamide is sourced from PubChem (CID 70686938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).